Code

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knc6 merged 236 commits intomasterusnistgov/jarvis:masterfrom developusnistgov/jarvis:developCopy head branch name to clipboardMay 29, 2023

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Commits

Commits on May 30, 2021

• Image augmentation.

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Commits on May 31, 2021

• Augment images.

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• Augment images.

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• Specie update.

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

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Commits on Jun 1, 2021

• Add Latt2D, STM image (b-1) fix, image augmentation fix.

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• Add Latt2D, STM image (b-1) fix, image augmentation fix.

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• Update conf.py

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• Update conf.py

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Commits on Jun 7, 2021

• Multi-output graph bacthing.

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• Add EDOS dataset.

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Commits on Jun 8, 2021

• Temp.

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

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Commits on Jun 12, 2021

• Add circuit maker.

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• Add circuit maker.

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Commits on Jun 19, 2021

• NELECT update.

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• Version update, more DBs added.

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Commits on Jun 20, 2021

• Fix CHGCAR vasp.

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• Added volumetric reshape for CHGCAR.

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• Tmp

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

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• Merge branch 'master' into develop

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Commits on Jun 21, 2021

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

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Commits on Jun 23, 2021

• Tershoff Hamman update, specie update.

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• Add crop from center in STM.

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• Add Fourier transfor in STM.

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• Update STM pytest.

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• Add DPI to STM.

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Commits on Jul 1, 2021

• Zeo++ added, Atoms cif update, STM update, random vacancy maker added.

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

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• Atoms tempfile fix, Potcar from atoms module added.

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• Test for docs.

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• C2DB link update, docs Atoms update.

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• C2DB link update, docs Atoms update.

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Commits on Jul 6, 2021

• Version update, COD DB, QM9 JCTC DB added.

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

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• Merge branch 'master' into develop

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• Compostion bug fix, elemental descriptor added.

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• Merge branch 'master' into develop

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Commits on Jul 8, 2021

• Develop (#186)

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• Delete __init__.py

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• stylecss added.

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• stylecss added.

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• Adding extra Makefile/

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• Remove examples from docs.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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• Docs update.

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Commits on Jul 9, 2021

• Tutorials update.

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Commits on Jul 11, 2021

• Tutorials docs update.

  

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Commits on Jul 12, 2021

• Docs update,pdb reader updated.

  

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• Update action_build.yml

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• Update action_build.yml

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• Remove pytraj strong dependencies.

  

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• Update docs, Added PDBBind and HPOV datasets.

  

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• Docs update.

  

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• Merge branch 'master' into develop

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Commits on Jul 17, 2021

• Add thcikness to surface builder.

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Commits on Jul 19, 2021

• Surface builder update, Chemical only magpie descriptors added, pdb_core dataset added, zeopp tempfile bugfix.

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• Merge branch 'master' into develop

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• Typo fix.

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• Add names to chem descs.

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• Lessen hermsolver pytest.

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• Reduced pytest.

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• Reduced pytest.

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• Reduced pytest.

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• Reduced pytest.

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• Reduced pytest.

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• No DFT3D

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• Exclude dft_3d dataset for memory issue.

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• Update figshare test.

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• Update figshare test.

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• Exclude db from coverage.

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• Exclude db from coverage.

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• Add magpie.json.

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• Merge branch 'master' into develop

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• Add magpie.json.

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Commits on Jul 22, 2021

• Wien2k bands bug fix.

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• Wien2k bands bug fix.

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Commits on Jul 24, 2021

• Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructure plot code.

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Commits on Jul 25, 2021

• JFF update.

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Commits on Aug 6, 2021

• Add JQE_TB3 and hMOF dataset.

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• Update LAMMPS module.

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• Update LAMMPS module.

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• Fix elastic tensor module.

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Commits on Aug 7, 2021

• Figshare update, docs db name update.

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• Merge branch 'master' into develop

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Commits on Aug 10, 2021

• Substitutions.

  

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Commits on Aug 18, 2021

• Update figshare dft_3d, cfid_3d.

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• Docs data update.

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• Generate substitutions.

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• Fix merge.

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• Lint fix.

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• Merge branch 'master' into develop

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Commits on Aug 19, 2021

• Update DOS.

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

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• Update DOS.

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Commits on Aug 26, 2021

• Adding folders for nexus setup.

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Commits on Oct 4, 2021

• Update QMOF and hMOF info.

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• Merge branch 'master' into develop

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Commits on Oct 5, 2021

• Fixing auto klength error.

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• Adding zeopp surface area.

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Commits on Oct 27, 2021

• Vacancy bug fix, added hmof to docs.

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• vacancy update.

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Commits on Dec 6, 2021

• QE inputs update.

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Commits on Dec 17, 2021

• Pyhon 3.9 test, added QE el-ph, VASP XANES, modified hmof db details.

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• Update Contribution.rst

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• Minor lint fix.

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

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• Update action_build.yml

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• Update action_build.yml

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Commits on Dec 19, 2021

• Fix qiskit requirements.

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• Fix phonopy requirements.

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• Fix all requirements.

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• Fix phonopy requirements.

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Commits on Dec 20, 2021

• QE test.

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• QE test.

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• Update action_build.

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• Try other python versions.

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• Try other python versions.

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• README updates.

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• Merge branch 'master' into develop

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• Adding nexus. (#197)

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• Revert back.

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• Update .readthedocs.yaml

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• Update dev-requirements.txt

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• Docs requirements update.

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• Update .readthedocs.yaml

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• Update requirements.txt

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• Update requirements.txt

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• Update .readthedocs.yaml

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• Update requirements.txt

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• Update requirements.txt

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• Update requirements.txt

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• Update requirements.txt

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• Update atoms.py

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• Fixe pbc in ase_to_Atoms.

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Commits on Dec 28, 2021

• Add installation tests (#214)

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Commits on Jan 11, 2022

• Adding QE super.

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

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• Minor changes to QE module, atoms xyz fix.

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Commits on Jan 12, 2022

• Adding qe_tb info, and version update.

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• Merge branch 'master' into develop

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• Update __init__.py

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Commits on Jan 25, 2022

• WIP super QE.

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Commits on Jan 26, 2022

• Working version of ScSi.

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Commits on Jan 28, 2022

• QE inputs and task update.

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• Add master super.

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• Add master super.

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• Lint fix.

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• Lint fix.

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• Minor fix.

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Commits on Jan 30, 2022

• ET update.

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• Fix ET test.

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Commits on Feb 9, 2022

• Update sanitize atoms.

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Commits on Feb 17, 2022

• Additonal checks on supercond.

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Commits on Mar 10, 2022

• Debye bug fix.

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Commits on Apr 3, 2022

• Pressure in QE Super.

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Commits on May 6, 2022

• Version fix, publication update, supercond workflow update.

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

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• Lint fix.

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• Tensorboard fix.

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• Tensorboard fix.

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• Tensorboard fix.

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• Melting temp fix.

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• Update vasp.py (#234)

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• Local tetra tmp.

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

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• Version update.

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Commits on May 7, 2022

• Merge branch 'master' into develop

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• Lint fix.

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• HSE06

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Commits on May 11, 2022

• Tmp.

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

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Commits on May 21, 2022

• Vacancy update, Optimade structureand other minor lint updates.

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• STEM pytest fix.

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• Merge branch 'master' into develop

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• Minor lint fix.

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

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• Develop og (#257)

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

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