Adding phono3py input/output modules. Note: need to fix pydocstyle formatting #285

RamyaGuru · 2023-03-02T21:43:04Z

No description provided.

* Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. Co-authored-by: Brian DeCost <[email protected]>

* Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. Co-authored-by: Brian DeCost <[email protected]>

* Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. Co-authored-by: Brian DeCost <[email protected]>

…velop

* Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. Co-authored-by: Brian DeCost <[email protected]>

* phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. * Image blob angle analysis for STM,figshare STM. * MAD added. * Remove XSD. * Update .travis.yml * Delete .travis.yml Co-authored-by: Brian DeCost <[email protected]>

* Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. * Adding folders for nexus setup. * Update QMOF and hMOF info. * Fixing auto klength error. * Adding zeopp surface area. * Vacancy bug fix, added hmof to docs. * vacancy update. * QE inputs update. * Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details. * Update Contribution.rst * Minor lint fix. * Update action_build.yml * Update action_build.yml * Fix qiskit requirements. * Fix phonopy requirements. * Fix all requirements. * Fix phonopy requirements. * QE test. * QE test. * Update action_build. * Try other python versions. * Try other python versions. * README updates. * Adding nexus. (usnistgov#197) * Develop (usnistgov#196) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * First input. * added black * Example folder. Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * Revert back. * Update .readthedocs.yaml * Update dev-requirements.txt * Docs requirements update. * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update atoms.py * Fixe pbc in ase_to_Atoms. * Add installation tests (usnistgov#214) * QE inputs, XANES, GHAction updates. (usnistgov#210) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. * Adding folders for nexus setup. * Update QMOF and hMOF info. * Fixing auto klength error. * Adding zeopp surface area. * Vacancy bug fix, added hmof to docs. * vacancy update. * QE inputs update. * Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details. * Update Contribution.rst * Minor lint fix. * Update action_build.yml * Update action_build.yml * Fix qiskit requirements. * Fix phonopy requirements. * Fix all requirements. * Fix phonopy requirements. * QE test. * QE test. * Update action_build. * Try other python versions. * Try other python versions. * README updates. * Adding nexus. (usnistgov#197) * Develop (usnistgov#196) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * First input. * added black * Example folder. Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * Revert back. * Update .readthedocs.yaml * Update dev-requirements.txt * Docs requirements update. * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update atoms.py * Fixe pbc in ase_to_Atoms. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> * Add installation tests * Fix codestyle * Fix codestyle with black * Add docstrings * Fix pydocstyle error * Update __init__.py * Update __init__.py Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> * Adding QE super. * Minor changes to QE module, atoms xyz fix. * Adding qe_tb info, and version update. * Update __init__.py * WIP super QE. * Working version of ScSi. * QE inputs and task update. * Add master super. * Add master super. * Lint fix. * Lint fix. * Minor fix. * ET update. * Fix ET test. * Update sanitize atoms. * Additonal checks on supercond. * Debye bug fix. * Pressure in QE Super. * Version fix, publication update, supercond workflow update. * Lint fix. * Tensorboard fix. * Tensorboard fix. * Tensorboard fix. * Melting temp fix. * Update vasp.py (usnistgov#234) * Local tetra tmp. * Version update. * Lint fix. * HSE06 Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> Co-authored-by: Saurav Maheshkar <[email protected]>

Bumps [numpy](https://github.com/numpy/numpy) from 1.20.0 to 1.21.0. - [Release notes](https://github.com/numpy/numpy/releases) - [Changelog](https://github.com/numpy/numpy/blob/main/doc/HOWTO_RELEASE.rst.txt) - [Commits](numpy/numpy@v1.20.0...v1.21.0) --- updated-dependencies: - dependency-name: numpy dependency-type: direct:production ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>

Bumps [tensorflow](https://github.com/tensorflow/tensorflow) from 2.7.0 to 2.8.0. - [Release notes](https://github.com/tensorflow/tensorflow/releases) - [Changelog](https://github.com/tensorflow/tensorflow/blob/master/RELEASE.md) - [Commits](tensorflow/tensorflow@v2.7.0...v2.8.0) --- updated-dependencies: - dependency-name: tensorflow dependency-type: direct:production ... Signed-off-by: dependabot[bot] <[email protected]> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>

* Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. * Adding folders for nexus setup. * Update QMOF and hMOF info. * Fixing auto klength error. * Adding zeopp surface area. * Vacancy bug fix, added hmof to docs. * vacancy update. * QE inputs update. * Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details. * Update Contribution.rst * Minor lint fix. * Update action_build.yml * Update action_build.yml * Fix qiskit requirements. * Fix phonopy requirements. * Fix all requirements. * Fix phonopy requirements. * QE test. * QE test. * Update action_build. * Try other python versions. * Try other python versions. * README updates. * Adding nexus. (usnistgov#197) * Develop (usnistgov#196) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * First input. * added black * Example folder. Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * Revert back. * Update .readthedocs.yaml * Update dev-requirements.txt * Docs requirements update. * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update atoms.py * Fixe pbc in ase_to_Atoms. * Add installation tests (usnistgov#214) * QE inputs, XANES, GHAction updates. (usnistgov#210) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. * Adding folders for nexus setup. * Update QMOF and hMOF info. * Fixing auto klength error. * Adding zeopp surface area. * Vacancy bug fix, added hmof to docs. * vacancy update. * QE inputs update. * Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details. * Update Contribution.rst * Minor lint fix. * Update action_build.yml * Update action_build.yml * Fix qiskit requirements. * Fix phonopy requirements. * Fix all requirements. * Fix phonopy requirements. * QE test. * QE test. * Update action_build. * Try other python versions. * Try other python versions. * README updates. * Adding nexus. (usnistgov#197) * Develop (usnistgov#196) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * First input. * added black * Example folder. Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * Revert back. * Update .readthedocs.yaml * Update dev-requirements.txt * Docs requirements update. * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update atoms.py * Fixe pbc in ase_to_Atoms. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> * Add installation tests * Fix codestyle * Fix codestyle with black * Add docstrings * Fix pydocstyle error * Update __init__.py * Update __init__.py Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> * Adding QE super. * Minor changes to QE module, atoms xyz fix. * Adding qe_tb info, and version update. * Update __init__.py * WIP super QE. * Working version of ScSi. * QE inputs and task update. * Add master super. * Add master super. * Lint fix. * Lint fix. * Minor fix. * ET update. * Fix ET test. * Update sanitize atoms. * Additonal checks on supercond. * Debye bug fix. * Pressure in QE Super. * Version fix, publication update, supercond workflow update. * Lint fix. * Tensorboard fix. * Tensorboard fix. * Tensorboard fix. * Melting temp fix. * Update vasp.py (usnistgov#234) * Local tetra tmp. * Version update. * Lint fix. * HSE06 * Tmp. * Vacancy update, Optimade structureand other minor lint updates. * STEM pytest fix. * Minor lint fix. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> Co-authored-by: Saurav Maheshkar <[email protected]>

* Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. * Adding folders for nexus setup. * Update QMOF and hMOF info. * Fixing auto klength error. * Adding zeopp surface area. * Vacancy bug fix, added hmof to docs. * vacancy update. * QE inputs update. * Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details. * Update Contribution.rst * Minor lint fix. * Update action_build.yml * Update action_build.yml * Fix qiskit requirements. * Fix phonopy requirements. * Fix all requirements. * Fix phonopy requirements. * QE test. * QE test. * Update action_build. * Try other python versions. * Try other python versions. * README updates. * Adding nexus. (usnistgov#197) * Develop (usnistgov#196) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * First input. * added black * Example folder. Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * Revert back. * Update .readthedocs.yaml * Update dev-requirements.txt * Docs requirements update. * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update atoms.py * Fixe pbc in ase_to_Atoms. * Add installation tests (usnistgov#214) * QE inputs, XANES, GHAction updates. (usnistgov#210) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. * Adding folders for nexus setup. * Update QMOF and hMOF info. * Fixing auto klength error. * Adding zeopp surface area. * Vacancy bug fix, added hmof to docs. * vacancy update. * QE inputs update. * Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details. * Update Contribution.rst * Minor lint fix. * Update action_build.yml * Update action_build.yml * Fix qiskit requirements. * Fix phonopy requirements. * Fix all requirements. * Fix phonopy requirements. * QE test. * QE test. * Update action_build. * Try other python versions. * Try other python versions. * README updates. * Adding nexus. (usnistgov#197) * Develop (usnistgov#196) * Image augmentation. * Augment images. * Augment images. * Specie update. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Add Latt2D, STM image (b-1) fix, image augmentation fix. * Update conf.py * Update conf.py * Multi-output graph bacthing. * Add EDOS dataset. * Temp. * Add circuit maker. * Add circuit maker. * NELECT update. * Version update, more DBs added. * Fix CHGCAR vasp. * Added volumetric reshape for CHGCAR. * Tmp * Tershoff Hamman update, specie update. * Add crop from center in STM. * Add Fourier transfor in STM. * Update STM pytest. * Add DPI to STM. * Zeo++ added, Atoms cif update, STM update, random vacancy maker added. * Atoms tempfile fix, Potcar from atoms module added. * Test for docs. * C2DB link update, docs Atoms update. * C2DB link update, docs Atoms update. * Version update, COD DB, QM9 JCTC DB added. * Compostion bug fix, elemental descriptor added. * Develop (usnistgov#186) * Update outputs.py I added the calculation of the Raman intensities inside parse_raman_dat * Update outputs.py * Update outputs.py * Update outputs.py * Update cfid.py * Delete __init__.py * stylecss added. * stylecss added. * Adding extra Makefile/ * Remove examples from docs. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Docs update. * Tutorials update. * Tutorials docs update. * Docs update,pdb reader updated. * Update action_build.yml * Update action_build.yml * Remove pytraj strong dependencies. * Update docs, Added PDBBind and HPOV datasets. * Docs update. * Add thcikness to surface builder. * Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix. * Typo fix. * Add names to chem descs. * Lessen hermsolver pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * Reduced pytest. * No DFT3D * Exclude dft_3d dataset for memory issue. * Update figshare test. * Update figshare test. * Exclude db from coverage. * Exclude db from coverage. * Add magpie.json. * Add magpie.json. * Wien2k bands bug fix. * Wien2k bands bug fix. * Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code. * JFF update. * Add JQE_TB3 and hMOF dataset. * Update LAMMPS module. * Update LAMMPS module. * Fix elastic tensor module. * Figshare update, docs db name update. * Substitutions. * Update figshare dft_3d, cfid_3d. * Docs data update. * Generate substitutions. * Lint fix. * Update DOS. * Update DOS. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * First input. * added black * Example folder. Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> * Revert back. * Update .readthedocs.yaml * Update dev-requirements.txt * Docs requirements update. * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update .readthedocs.yaml * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update atoms.py * Fixe pbc in ase_to_Atoms. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> * Add installation tests * Fix codestyle * Fix codestyle with black * Add docstrings * Fix pydocstyle error * Update __init__.py * Update __init__.py Co-authored-by: Kamal Choudhary <[email protected]> Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> * Adding QE super. * Minor changes to QE module, atoms xyz fix. * Adding qe_tb info, and version update. * Update __init__.py * WIP super QE. * Working version of ScSi. * QE inputs and task update. * Add master super. * Add master super. * Lint fix. * Lint fix. * Minor fix. * ET update. * Fix ET test. * Update sanitize atoms. * Additonal checks on supercond. * Debye bug fix. * Pressure in QE Super. * Version fix, publication update, supercond workflow update. * Lint fix. * Tensorboard fix. * Tensorboard fix. * Tensorboard fix. * Melting temp fix. * Update vasp.py (usnistgov#234) * Local tetra tmp. * Version update. * Lint fix. * HSE06 * Tmp. * Vacancy update, Optimade structureand other minor lint updates. * STEM pytest fix. * Minor lint fix. * Fixed selectrive dynamics issue in Poscar, force reading for single atom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms * Lint fix. Co-authored-by: tavazza <[email protected]> Co-authored-by: knc6 <[email protected]> Co-authored-by: KAMAL CHOUDHARY <[email protected]> Co-authored-by: wines1 <[email protected]> Co-authored-by: Saurav Maheshkar <[email protected]>

codecov-commenter · 2023-03-02T21:57:11Z

Codecov Report

Patch coverage: 100.00% and project coverage change: -0.50 ⚠️

Comparison is base (bc4b20f) 89.48% compared to head (54224f6) 88.99%.

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Additional details and impacted files

@@            Coverage Diff             @@
##            tcond     #285      +/-   ##
==========================================
- Coverage   89.48%   88.99%   -0.50%     
==========================================
  Files          61       61              
  Lines       10512    10600      +88     
==========================================
+ Hits         9407     9433      +26     
- Misses       1105     1167      +62

Impacted Files	Coverage Δ
jarvis/analysis/elastic/tensor.py	`97.08% <ø> (ø)`
jarvis/io/phonopy/fcmat2hr.py	`100.00% <ø> (ø)`
jarvis/io/phonopy/inputs.py	`83.19% <ø> (-8.48%)`	⬇️
jarvis/io/phonopy/outputs.py	`68.35% <ø> (-22.86%)`	⬇️
jarvis/core/kpoints.py	`86.58% <100.00%> (-1.99%)`	⬇️

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knc6 and others added 30 commits April 29, 2021 00:43

Version update

2be0cb7

Remove cif2cell dependence.

0a9f1c3

Merge branch 'master' into develop

089af1d

Version update.

8c204be

Version update.

8c71924

Merge branch 'master' into develop

edb495c

Queue jobs update.

5e8c6af

Merge branch 'master' into develop

2445af9

Version ,VASP DB Maker, IR module update.

6675792

Lint fix.

9720ddb

Merge branch 'develop' of https://github.com/usnistgov/jarvis into de…

e219aae

…velop

Remove unnecessary xml files.

5c288a8

Merge branch 'master' into develop

35285b0

IR test fix.

b0ad142

Image blob angle analysis for STM,figshare STM.

8e93495

MAD added.

68eb1a5

Remove XSD.

a29ab0f

Merge branch 'master' into develop

c2ae274

Update .travis.yml

8ca0beb

Delete .travis.yml

ea9934c

Update QE outputs.

cab2427

QE DB maker for TB project added.

75a0e60

QE DB maker minor update.

4422b64

Unit update in QE XML.

8da0648

QE ProjHam added.

dc89f4f

RamyaGuru and others added 29 commits February 23, 2022 12:56

Commit before switch branch

fea34c7

Commit before switch branch

3fd4544

Merge branch 'usnistgov:master' into tcond

ffd6598

Merge branch 'usnistgov:master' into tcond

c9075d7

remove large files form git staging

c5776c2

modified phono3py inputs and gitignore

f516013

modified phono3py inputs and gitignore

531a38f

Merge branch 'tcond' of https://github.com/RamyaGuru/jarvis into tcond

26b9134

Merge branch 'tcond' of https://github.com/RamyaGuru/jarvis into tcond

8075e85

Merge branch 'master' into tcond

f5b0c41

Merge branch 'master' into tcond

a9dfaef

fixed merge conflicts

46df894

Fixed merge conflicts

c80a062

Fixed merge conflicts in elasticity module

bd88adb

Fixed github auto-merge issue

419cab2

Corrections to phonopy and phono3py modules

ebc6734

commit before merge

e1797d3

cleaned up redundant functions

2884946

Fixed merge conflicts.

c381cbb

Ran autopep8.

905c750

Ran autopep8.

dc33d2a

Ran black and autopep8.

4ab5d5c

Reformatted phonopy inputs file.

3b8dd0a

Fixed phonopy formatting.

54224f6

Provide feedback

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Adding phono3py input/output modules. Note: need to fix pydocstyle formatting #285

Adding phono3py input/output modules. Note: need to fix pydocstyle formatting #285

RamyaGuru commented Mar 2, 2023

codecov-commenter commented Mar 2, 2023 •

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Adding phono3py input/output modules. Note: need to fix pydocstyle formatting #285

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Adding phono3py input/output modules. Note: need to fix pydocstyle formatting #285

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