Develop (#286)

* 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. --------- 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]>
usnistgov · Apr 7, 2023 · 93fef04 · 93fef04
1 parent bc4b20f
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diff --git a/docs/source/databases.rst b/docs/source/databases.rst
@@ -6,9 +6,13 @@ Databases
 ====================     =========================   ======================================================= 
 Database name            Number of data-points       Description                                             
 ====================     =========================   ======================================================= 
-``dft_3d``               55723                       Various 3D materials properties in JARVIS-DFT database  
+``dft_3d``               75993                       Various 3D materials properties in JARVIS-DFT database  
                                                      computed with OptB88vdW and TBmBJ methods             
-``dft_2d``               1079                        Various 2D materials properties in JARVIS-DFT database  
+``dft_2d``               1109                        Various 2D materials properties in JARVIS-DFT database  
+                                                     computed with OptB88vdW                                
+``dft_3d_2021``          55723                       Various 3D materials properties in JARVIS-DFT database  
+                                                     computed with OptB88vdW and TBmBJ methods             
+``dft_2d_2021``          1079                        Various 2D materials properties in JARVIS-DFT database  
                                                      computed with OptB88vdW                                
 ``qe_tb``                829574                      Various 3D materials properties in JARVIS-QETB database  
 ``stm``                  1132                        2D materials STM images in JARVIS-STM database  

diff --git a/jarvis/__init__.py b/jarvis/__init__.py
@@ -1,5 +1,5 @@
 """Version number."""
-__version__ = "2023.01.09"
+__version__ = "2023.04.06"
 
 import os
 

diff --git a/jarvis/ai/descriptors/cfid.py b/jarvis/ai/descriptors/cfid.py
@@ -139,10 +139,10 @@ def get_chem_only_descriptors(
         chem = np.mean(np.array(arr), axis=0) / sum
         names = ["Mean_" + source + "_" + str(n) for n in names]
     elif max_only:
-        chem = np.max(np.array(arr), axis=0) / sum
+        chem = np.max(np.array(arr), axis=0)  # / sum
         names = ["Max_" + source + "_" + str(n) for n in names]
     elif min_only:
-        chem = np.min(np.array(arr), axis=0) / sum
+        chem = np.min(np.array(arr), axis=0)  # / sum
         names = ["Min_" + source + "_" + str(n) for n in names]
     else:
         chem = (

diff --git a/jarvis/analysis/thermodynamics/energetics.py b/jarvis/analysis/thermodynamics/energetics.py
@@ -407,6 +407,10 @@ def plot3d4(self, ax):
 
 def jid_hull(jid="", dataset=[]):
     """Get ehull for a jid and a dataset e.g. dft_3d."""
+    from jarvis.db.figshare import data
+
+    if isinstance(dataset, str):
+        dataset = data(dataset)
     for i in dataset:
         if i["jid"] == jid:
             system = list(set(i["atoms"]["elements"]))
@@ -425,3 +429,35 @@ def jid_hull(jid="", dataset=[]):
     for i in info:
         if i[0][2] == jid:
             return i
+
+
+def formula_hull(formula_energy_id=[], dataset=[]):
+    """Get ehull for a formula_energy_id pair and a dataset e.g. dft_3d."""
+    # e.g. ["Al2O3",-1.0,"JVASP-xyz"]
+    # for i in dataset:
+    #    if i["jid"] == jid:
+    #        system = list(set(i["atoms"]["elements"]))
+    from jarvis.db.figshare import data
+
+    if isinstance(dataset, str):
+        dataset = data(dataset)
+
+    c = Composition.from_string(formula_energy_id[0])
+    system = list(c.to_dict().keys())
+    z = []
+    z.append(formula_energy_id)
+
+    for i in dataset:
+        formula = i["formula"]
+        comp = Composition.from_string(formula)
+        # atom_frac = comp.atomic_fraction
+        all_elms = list(comp.to_dict())
+        if (set(all_elms)).issubset(set(system)):
+            z.append([i["formula"], i["formation_energy_peratom"], i["jid"]])
+
+    pdj = PhaseDiagram(z)
+    # pdj.plot()
+    info = pdj.get_ehull_all()
+    for i in info:
+        if i[0][2] == formula_energy_id[-1]:
+            return i
diff --git a/jarvis/db/figshare.py b/jarvis/db/figshare.py
@@ -42,6 +42,20 @@ def get_db_info():
             "https://www.nature.com/articles/s41524-020-00440-1"
             + "\nOther versions:https://doi.org/10.6084/m9.figshare.6815699",
         ],
+        # https://doi.org/10.6084/m9.figshare.6815705
+        "dft_2d_2021": [
+            "https://ndownloader.figshare.com/files/26808917",
+            "d2-3-12-2021.json",
+            "Obtaining 2D dataset 1.1k ...",
+            "https://www.nature.com/articles/s41524-020-00440-1",
+        ],
+        # https://doi.org/10.6084/m9.figshare.6815699
+        "dft_3d_2021": [
+            "https://ndownloader.figshare.com/files/29204826",
+            "jdft_3d-8-18-2021.json",
+            "Obtaining 3D dataset 55k ...",
+            "https://www.nature.com/articles/s41524-020-00440-1",
+        ],
         # https://doi.org/10.6084/m9.figshare.6815699
         "cfid_3d": [
             "https://ndownloader.figshare.com/files/29205201",

diff --git a/jarvis/io/qe/inputs.py b/jarvis/io/qe/inputs.py
@@ -27,12 +27,17 @@ def __init__(
         url=None,
         sanitize=True,
         sanitize_tol=2e-4,
+        psp_temp_name=None,
     ):
         """Initialize input parameters for qunatum espresso."""
+        if psp_temp_name is None:
+            psp_temp_name = "QE_PSPs"
         if input_params == {}:
             input_params = GenericInputs().geometry_optimization()
         if psp_dir is None:
-            psp_dir = str(os.path.join(os.path.dirname(__file__), "QE_PSPs"))
+            psp_dir = str(
+                os.path.join(os.path.dirname(__file__), psp_temp_name)
+            )
             # Download GBRV PSPs by default
             if url is None:
                 url = (
@@ -188,7 +193,7 @@ def get_psp(self, element):
         """Obtain psuedopotential for an element."""
         element = str(element).lower()
         for i in os.listdir(self.psp_dir):
-            el = str(i.split("_")[0]).lower()
+            el = str(i.split(".")[0].split("_")[0]).lower()
             if el == element:
                 return i
 

diff --git a/jarvis/tasks/qe/converg.py b/jarvis/tasks/qe/converg.py
@@ -16,6 +16,8 @@ def converg_kpoints(
     increment=5,
     qe_cmd="/cluster/deb9/bin/mpirun -n 16 /cluster/bin/pw.x",
     psp_dir=None,
+    url=None,
+    psp_temp_name=None,
 ):
     """Converge k-points for a material."""
     scf_init = {
@@ -79,6 +81,8 @@ def converg_kpoints(
                 qe_cmd=qe_cmd,
                 jobname=prefix,
                 kpoints=kpoints,
+                psp_temp_name=psp_temp_name,
+                url=url,
                 input_file=prefix + "_ascf_init.in",
             )
             info_scf = qejob_scf_init.runjob()
@@ -115,6 +119,8 @@ def converg_kpoints(
                         qe_cmd=qe_cmd,
                         jobname=prefix,
                         kpoints=kpoints,
+                        psp_temp_name=psp_temp_name,
+                        url=url,
                         input_file=prefix + "_ascf_init.in",
                     )
 
@@ -153,6 +159,8 @@ def converg_kpoints(
                 input_params=scf_init,
                 output_file="scf_init.out",
                 qe_cmd=qe_cmd,
+                psp_temp_name=psp_temp_name,
+                url=url,
                 jobname=prefix,
                 kpoints=kpoints,
                 input_file=prefix + "_ascf_init.in",
@@ -178,6 +186,8 @@ def converg_kpoints(
                 input_params=scf_init,
                 output_file="scf_init.out",
                 qe_cmd=qe_cmd,
+                psp_temp_name=psp_temp_name,
+                url=url,
                 jobname=prefix,
                 kpoints=kpoints,
                 input_file=prefix + "_ascf_init.in",
@@ -204,6 +214,8 @@ def converg_kpoints(
                 qe_cmd=qe_cmd,
                 jobname=prefix,
                 kpoints=kpoints,
+                psp_temp_name=psp_temp_name,
+                url=url,
                 input_file=prefix + "_ascf_init.in",
             )
             info_scf = qejob_scf_init.runjob()
@@ -228,6 +240,8 @@ def converg_kpoints(
                 qe_cmd=qe_cmd,
                 jobname=prefix,
                 kpoints=kpoints,
+                psp_temp_name=psp_temp_name,
+                url=url,
                 input_file=prefix + "_ascf_init.in",
             )
             info_scf = qejob_scf_init.runjob()
@@ -252,6 +266,8 @@ def converg_kpoints(
                 qe_cmd=qe_cmd,
                 jobname=prefix,
                 kpoints=kpoints,
+                psp_temp_name=psp_temp_name,
+                url=url,
                 input_file=prefix + "_ascf_init.in",
             )
             info_scf = qejob_scf_init.runjob()
@@ -310,7 +326,8 @@ def converg_kpoints(
                 length1 = length3
             else:
                 print(
-                    "KPOINTS convergence achieved for ", length1,
+                    "KPOINTS convergence achieved for ",
+                    length1,
                 )
                 convg_kp2 = True
 
@@ -325,6 +342,8 @@ def converg_cutoff(
     tol=0.001,
     increment=5,
     psp_dir=None,
+    url=None,
+    psp_temp_name=None,
     qe_cmd="/cluster/deb9/bin/mpirun -n 16 /cluster/bin/pw.x",
 ):
     """Converge cutoff for a material."""
@@ -381,6 +400,8 @@ def converg_cutoff(
             qe_cmd=qe_cmd,
             jobname=prefix,
             kpoints=kpoints,
+            url=url,
+            psp_temp_name=psp_temp_name,
             input_file=prefix + "_ascf_init.in",
         )
         info_scf = qejob_scf_init.runjob()
@@ -403,6 +424,8 @@ def converg_cutoff(
                 qe_cmd=qe_cmd,
                 jobname=prefix,
                 kpoints=kpoints,
+                url=url,
+                psp_temp_name=psp_temp_name,
                 input_file=prefix + "_ascf_init.in",
             )
 
@@ -429,6 +452,8 @@ def converg_cutoff(
             psp_dir=psp_dir,
             jobname=prefix,
             kpoints=kpoints,
+            url=url,
+            psp_temp_name=psp_temp_name,
             input_file=prefix + "_ascf_init.in",
         )
         info_scf = qejob_scf_init.runjob()
@@ -449,6 +474,8 @@ def converg_cutoff(
             qe_cmd=qe_cmd,
             jobname=prefix,
             kpoints=kpoints,
+            url=url,
+            psp_temp_name=psp_temp_name,
             input_file=prefix + "_ascf_init.in",
         )
         info_scf = qejob_scf_init.runjob()
@@ -469,6 +496,8 @@ def converg_cutoff(
             psp_dir=psp_dir,
             jobname=prefix,
             kpoints=kpoints,
+            url=url,
+            psp_temp_name=psp_temp_name,
             input_file=prefix + "_ascf_init.in",
         )
         info_scf = qejob_scf_init.runjob()
@@ -489,6 +518,8 @@ def converg_cutoff(
             qe_cmd=qe_cmd,
             jobname=prefix,
             kpoints=kpoints,
+            url=url,
+            psp_temp_name=psp_temp_name,
             input_file=prefix + "_ascf_init.in",
         )
         info_scf = qejob_scf_init.runjob()
@@ -509,6 +540,8 @@ def converg_cutoff(
             jobname=prefix,
             psp_dir=psp_dir,
             kpoints=kpoints,
+            url=url,
+            psp_temp_name=psp_temp_name,
             input_file=prefix + "_ascf_init.in",
         )
         info_scf = qejob_scf_init.runjob()

diff --git a/jarvis/tasks/qe/qe.py b/jarvis/tasks/qe/qe.py
@@ -21,6 +21,7 @@ def __init__(
         output_file="qe.out",
         input_file="qe.in",
         stderr_file="std.err",
+        psp_temp_name=None,
     ):
         """Intitialize class."""
         self.atoms = atoms
@@ -30,6 +31,7 @@ def __init__(
         self.jobname = jobname
         self.psp_dir = psp_dir
         self.url = url
+        self.psp_temp_name = psp_temp_name
         self.input_file = input_file
         self.output_file = output_file
         self.stderr_file = stderr_file
@@ -39,6 +41,7 @@ def __init__(
             psp_dir=self.psp_dir,
             input_params=self.input_params,
             url=self.url,
+            psp_temp_name=self.psp_temp_name,
         )
 
     def write_input(self):