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* 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 (#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. (#197)

* Develop (#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 (#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 (#214)

* QE inputs, XANES, GHAction updates. (#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 (#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. (#197)

* Develop (#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 (#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 (#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.

* Added phononDos class.

* fix pytorch UserWarning in build_undirected_edgedata() (#243)

site-packages/jarvis/core/graphs.py:158: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor.
  r = torch.tensor(r).type(torch.get_default_dtype())

* Add PhaseDiagram.

* Add PhaseDiagram.

* PhaseDiagram update.

* STM image pytest increase, requirements upgrade.

* STM image pytest increase, requirements upgrade.

* STM image pytest increase, requirements upgrade.

* Compare atoms, get spg info directly from atoms.

* Flake8 fix.

* Update publications.rst

* Update qiskit.

* Update qiskit.

* Update test_hermsolver.py

* FIix qiskit DOS.

* Update test_hermsolver.py

* Fix linting.

* Develop og (#257)

* Added isotope scattering rate to phonon DOS analysis script.

* Linting fix.

* Linting fix.

* Linting fix.

* Add QE convergence.

* Update converg.py.

* Nexus.

* Super with converg.

* Super with converg.

* SuperCon QE update.

* Figshare DB update.

* Figshare DB update.

* Update alignn ff link.

* Lint fix.

* DB docs update.

* Minor fixes: delete agg in figshare, add destination path in figshare data, dtype compatibility with new numpy.

* Lint fix.

* Supercon workflow fix.

* Add extra db entires, fix chem in cfid_chem.

* Version update.

* Add figshare datasets.

* Update databases.rst

* codecov fix.

* Version update.

* 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]>
Co-authored-by: Janosh Riebesell <[email protected]>
Co-authored-by: Ramya Gurunathan <[email protected]>
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4 changes: 2 additions & 2 deletions dev-requirements.txt
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ cffi==1.15.0
charset-normalizer==2.0.9
cif2cell==2.0.0a3
click==8.0.3
codecov==2.1.12
codecov==2.1.13
coverage==6.2
cryptography==36.0.1
cycler==0.11.0
Expand Down Expand Up @@ -149,4 +149,4 @@ Werkzeug==2.0.2
wrapt==1.13.3
xmltodict==0.12.0
yfinance==0.1.67
zipp==3.6.0
zipp==3.6.0
4 changes: 2 additions & 2 deletions docs/requirements.txt
Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ cffi==1.15.0
charset-normalizer==2.0.9
cif2cell==2.0.0a3
click==8.0.3
codecov==2.1.12
codecov==2.1.13
coverage==6.2
cryptography==36.0.1
cycler==0.11.0
Expand Down Expand Up @@ -151,4 +151,4 @@ Werkzeug==2.0.2
wrapt==1.13.3
xmltodict==0.12.0
yfinance==0.1.67
zipp==3.6.0
zipp==3.6.0
12 changes: 12 additions & 0 deletions docs/source/databases.rst
Original file line number Diff line number Diff line change
Expand Up @@ -45,6 +45,18 @@ Database name Number of data-points Description
``qmof`` 20425 Bandgaps and total energies of metal organic frameowrks
in QMOF database
``hmof`` 137651 Hypothetical MOF database
``snumat`` 10481 Bandgaps with hybrid functional
``arXiv`` 12500 arXiv dataset 1.8 million title, abstract and id dataset
``ssub`` 1726 SSUB formation energy for chemical formula dataset
``mlearn`` 1730 Machine learning force-field for elements datasets
``ocp10k`` 59886 Open Catalyst 10000 training, rest validation and test dataset
``ocp100k`` 149886 Open Catalyst 100000 training, rest validation and test dataset
``ocp_all`` 510214 Open Catalyst 460328 training, rest validation and test dataset
``tinnet_N`` 329 TinNet Nitrogen catalyst dataset
``tinnet_O`` 747 TinNet Oxygen catalyst dataset
``tinnet_OH`` 748 TinNet OH group catalyst dataset
``supercon_3d`` 1058 3D superconductor DFT dataset
``supercon_2d`` 161 2D superconductor DFT dataset
``cfid_3d`` 55723 Various 3D materials properties in JARVIS-DFT database
computed with OptB88vdW and TBmBJ methods with CFID
``raw_files`` 144895 Figshare links to download raw calculations VASP files
Expand Down
2 changes: 1 addition & 1 deletion jarvis/__init__.py
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
"""Version number."""
__version__ = "2023.04.06"
__version__ = "2023.05.26"

import os

Expand Down
115 changes: 115 additions & 0 deletions jarvis/db/figshare.py
Original file line number Diff line number Diff line change
Expand Up @@ -256,6 +256,121 @@ def get_db_info():
"Obtaining CORD19 dataset 223k...",
"https://github.com/usnistgov/cord19-cdcs-nist",
],
# https://doi.org/10.6084/m9.figshare.22583677
"ssub": [
"https://figshare.com/ndownloader/files/40084921",
"ssub.json",
"Obtaining SSUB dataset 1726...",
"https://github.com/wolverton-research-group/qmpy",
],
# https://doi.org/10.6084/m9.figshare.22721047
"mlearn": [
"https://figshare.com/ndownloader/files/40424156",
"mlearn.json",
"Obtaining mlearn dataset 1730...",
"https://github.com/materialsvirtuallab/mlearn",
],
# https://doi.org/10.6084/m9.figshare.22814318
"foundry_ml_exp_bandgaps": [
"https://figshare.com/ndownloader/files/40557743",
"foundry_ml_exp_bandgaps.json",
"Obtaining foundry_ml_exp_bandgaps dataset 2069...",
"https://foundry-ml.org/#/datasets/10.18126/wg3u-g8vu",
],
# ToFix# https://doi.org/10.6084/m9.figshare.22815926
# "mat_scholar_ner": [
# "https://figshare.com/ndownloader/files/40563593",
# "mat_scholar_ner.json",
# "Obtaining mat_scholar_ner dataset XYZ...",
# "https://pubs.acs.org/doi/10.1021/acs.jcim.9b00470",
# ],
# https://doi.org/10.6084/m9.figshare.22817633
# Contains repeats
"ocp10k": [
"https://figshare.com/ndownloader/files/40566122",
"ocp10k.json",
"Obtaining OCP 10k train dataset, 59886...",
"https://github.com/Open-Catalyst-Project/ocp",
],
# https://doi.org/10.6084/m9.figshare.22817651
"arxiv_summary": [
"https://figshare.com/ndownloader/files/40566137",
"arxiv_summary.json",
"Obtaining arxiv summary cond.mat dataset 137927...",
"https://github.com/usnistgov/chemnlp",
],
# TODO:PubChem
# https://doi.org/10.6084/m9.figshare.22975787
"supercon_chem": [
"https://figshare.com/ndownloader/files/40719260",
"supercon_chem.json",
"Obtaining supercon chem dataset 16414...",
"https://www.nature.com/articles/s41524-018-0085-8",
],
# https://doi.org/10.6084/m9.figshare.22976285
"mag2d_chem": [
"https://figshare.com/ndownloader/files/40720004",
"mag2d_chem.json",
"Obtaining magnetic 2D chem dataset 226...",
"https://doi.org/10.24435/materialscloud:2019.0020/v1",
],
# https://doi.org/10.6084/m9.figshare.23000573
"vacancydb": [
"https://figshare.com/ndownloader/files/40750811",
"vacancydb.json",
"Obtaining vacancy dataset 464...",
"https://arxiv.org/abs/2205.08366",
],
# Contains repeats
# https://doi.org/10.6084/m9.figshare.23206193
"ocp100k": [
"https://figshare.com/ndownloader/files/40902845",
"ocp100k.json",
"Obtaining OCP100k dataset 149886...",
"https://github.com/Open-Catalyst-Project/ocp",
],
# https://doi.org/10.6084/m9.figshare.23250629
"ocp_all": [
"https://figshare.com/ndownloader/files/40974599",
"ocp_all.json",
"Obtaining OCPall dataset 510214...",
"https://github.com/Open-Catalyst-Project/ocp",
],
# https://doi.org/10.6084/m9.figshare.23225687
"tinnet_N": [
"https://figshare.com/ndownloader/files/40934285",
"tinnet_N.json",
"Obtaining TinNet Nitrogen dataset 329...",
"https://github.com/hlxin/tinnet",
],
# https://doi.org/10.6084/m9.figshare.23254151
"tinnet_O": [
"https://figshare.com/ndownloader/files/40978943",
"tinnet_O.json",
"Obtaining TinNet Oxygen dataset 747...",
"https://github.com/hlxin/tinnet",
],
# https://doi.org/10.6084/m9.figshare.23254154
"tinnet_OH": [
"https://figshare.com/ndownloader/files/40978949",
"tinnet_OH.json",
"Obtaining TinNet OH dataset 748...",
"https://github.com/hlxin/tinnet",
],
# https://doi.org/10.6084/m9.figshare.21370572
"supercon_3d": [
"https://figshare.com/ndownloader/files/38307921",
"jarvis_epc_data_figshare_1058.json",
"Obtaining supercond. Tc dataset 1058...",
"https://www.nature.com/articles/s41524-022-00933-1",
],
# https://doi.org/10.6084/m9.figshare.21370572
"supercon_2d": [
"https://figshare.com/ndownloader/files/38950433",
"jarvis_epc_data_2d.json",
"Obtaining supercond. Tc dataset 161...",
"https://doi.org/10.1021/acs.nanolett.2c04420",
],
# https://doi.org/10.6084/m9.figshare.13154159
"raw_files": [
"https://ndownloader.figshare.com/files/25295732",
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2 changes: 1 addition & 1 deletion setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@

setup(
name="jarvis-tools",
version="2023.04.06",
version="2023.05.26",
long_description=long_d,
install_requires=[
"numpy>=1.19.5",
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