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Develop #292

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Closed

Develop #292

wants to merge 250 commits into from

Commits on May 30, 2021

  1. Image augmentation.

    @knc6
    knc6 committed May 30, 2021
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Commits on May 31, 2021

  1. Augment images.

    @knc6
    knc6 committed May 31, 2021
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  2. Augment images.

    @knc6
    knc6 committed May 31, 2021
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  3. Specie update.

    @knc6
    knc6 committed May 31, 2021
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  4. Merge branch 'develop' of https://github.com/usnistgov/jarvis into de… 

    …velop
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Commits on Jun 1, 2021

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

    @knc6
    knc6 committed Jun 1, 2021
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  2. Add Latt2D, STM image (b-1) fix, image augmentation fix.

    @knc6
    knc6 committed Jun 1, 2021
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  3. Update conf.py

    @knc6
    knc6 authored Jun 1, 2021
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  4. Update conf.py

    @knc6
    knc6 authored Jun 1, 2021
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Commits on Jun 7, 2021

  1. Multi-output graph bacthing.

    @knc6
    knc6 committed Jun 7, 2021
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  2. Add EDOS dataset.

    @knc6
    knc6 committed Jun 7, 2021
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Commits on Jun 8, 2021

  1. Temp.

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

    …velop
    @knc6
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Commits on Jun 12, 2021

  1. Add circuit maker.

    @knc6
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  2. Add circuit maker.

    @knc6
    knc6 committed Jun 12, 2021
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Commits on Jun 19, 2021

  1. NELECT update.

    @knc6
    knc6 committed Jun 19, 2021
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  2. Version update, more DBs added.

    @knc6
    knc6 committed Jun 19, 2021
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Commits on Jun 20, 2021

  1. Fix CHGCAR vasp.

    @knc6
    knc6 committed Jun 20, 2021
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  2. Added volumetric reshape for CHGCAR.

    @knc6
    knc6 committed Jun 20, 2021
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  3. Tmp

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

    …velop
    @knc6
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  5. Merge branch 'master' into develop

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Commits on Jun 21, 2021

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

    …velop
    @knc6
    knc6 committed Jun 21, 2021
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Commits on Jun 23, 2021

  1. Tershoff Hamman update, specie update.

    @knc6
    knc6 committed Jun 23, 2021
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  2. Add crop from center in STM.

    @knc6
    knc6 committed Jun 23, 2021
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  3. Add Fourier transfor in STM.

    @knc6
    knc6 committed Jun 23, 2021
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  4. Update STM pytest.

    @knc6
    knc6 committed Jun 23, 2021
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  5. Add DPI to STM.

    @knc6
    knc6 committed Jun 23, 2021
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Commits on Jul 1, 2021

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

    @knc6
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  2. Merge branch 'develop' of https://github.com/usnistgov/jarvis into de… 

    …velop
    @knc6
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  3. Atoms tempfile fix, Potcar from atoms module added.

    @knc6
    knc6 committed Jul 1, 2021
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  4. Test for docs.

    @knc6
    knc6 committed Jul 1, 2021
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  5. C2DB link update, docs Atoms update.

    @knc6
    knc6 committed Jul 1, 2021
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  6. C2DB link update, docs Atoms update.

    @knc6
    knc6 committed Jul 1, 2021
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Commits on Jul 6, 2021

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

    @knc6
    knc6 committed Jul 6, 2021
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  2. Merge branch 'develop' of https://github.com/usnistgov/jarvis into de… 

    …velop
    @knc6
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  3. Merge branch 'master' into develop

    @knc6
    knc6 authored Jul 6, 2021
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  4. Compostion bug fix, elemental descriptor added.

    @knc6
    knc6 committed Jul 6, 2021
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  5. Merge branch 'master' into develop

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Commits on Jul 8, 2021

  1. 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
    @tavazza
    tavazza authored Jul 8, 2021
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  2. Delete __init__.py

    @knc6
    knc6 authored Jul 8, 2021
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  3. stylecss added.

    @knc6
    knc6 committed Jul 8, 2021
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  4. stylecss added.

    @knc6
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  5. Adding extra Makefile/

    @knc6
    knc6 committed Jul 8, 2021
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  6. Remove examples from docs.

    @knc6
    knc6 committed Jul 8, 2021
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  7. Docs update.

    @knc6
    knc6 committed Jul 8, 2021
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  8. Docs update.

    @knc6
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  9. Docs update.

    @knc6
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  10. Docs update.

    @knc6
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  11. Docs update.

    @knc6
    knc6 committed Jul 8, 2021
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  12. Docs update.

    @knc6
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  13. Docs update.

    @knc6
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  14. Docs update.

    @knc6
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  15. Docs update.

    @knc6
    knc6 committed Jul 8, 2021
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  16. Docs update.

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Commits on Jul 9, 2021

  1. Tutorials update.

    @knc6
    knc6 committed Jul 9, 2021
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Commits on Jul 11, 2021

  1. Tutorials docs update.

    knc6 committed Jul 11, 2021
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Commits on Jul 12, 2021

  1. Docs update,pdb reader updated.

    knc6 committed Jul 12, 2021
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  2. Update action_build.yml

    @knc6
    knc6 authored Jul 12, 2021
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  3. Update action_build.yml

    @knc6
    knc6 authored Jul 12, 2021
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  4. Remove pytraj strong dependencies.

    knc6 committed Jul 12, 2021
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  5. Update docs, Added PDBBind and HPOV datasets.

    knc6 committed Jul 12, 2021
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  6. Docs update.

    knc6 committed Jul 12, 2021
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  7. Merge branch 'master' into develop

    @knc6
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Commits on Jul 17, 2021

  1. Add thcikness to surface builder.

    @knc6
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Commits on Jul 19, 2021

  1. Surface builder update, Chemical only magpie descriptors added, pdb_c… 

    …ore dataset added, zeopp tempfile bugfix.
    @knc6
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  2. Merge branch 'master' into develop

    @knc6
    knc6 authored Jul 19, 2021
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  3. Typo fix.

    @knc6
    knc6 committed Jul 19, 2021
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  4. Add names to chem descs.

    @knc6
    knc6 committed Jul 19, 2021
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  5. Lessen hermsolver pytest.

    @knc6
    knc6 committed Jul 19, 2021
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  6. Reduced pytest.

    @knc6
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  7. Reduced pytest.

    @knc6
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  8. Reduced pytest.

    @knc6
    knc6 committed Jul 19, 2021
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  9. Reduced pytest.

    @knc6
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  10. Reduced pytest.

    @knc6
    knc6 committed Jul 19, 2021
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  11. No DFT3D

    @knc6
    knc6 committed Jul 19, 2021
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  12. Exclude dft_3d dataset for memory issue.

    @knc6
    knc6 committed Jul 19, 2021
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  13. Update figshare test.

    @knc6
    knc6 committed Jul 19, 2021
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  14. Update figshare test.

    @knc6
    knc6 committed Jul 19, 2021
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  15. Exclude db from coverage.

    @knc6
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  16. Exclude db from coverage.

    @knc6
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  17. Add magpie.json.

    @knc6
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  18. Merge branch 'master' into develop

    @knc6
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  19. Add magpie.json.

    @knc6
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Commits on Jul 22, 2021

  1. Wien2k bands bug fix.

    @knc6
    knc6 committed Jul 22, 2021
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  2. Wien2k bands bug fix.

    @knc6
    knc6 committed Jul 22, 2021
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Commits on Jul 24, 2021

  1. Update JARVIS-FF,Elastictensor,LAMMPS parse folder, VASP bandstructur… 

    …e plot code.
    @knc6
    knc6 committed Jul 24, 2021
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Commits on Jul 25, 2021

  1. JFF update.

    @knc6
    knc6 committed Jul 25, 2021
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Commits on Aug 6, 2021

  1. Add JQE_TB3 and hMOF dataset.

    @knc6
    knc6 committed Aug 6, 2021
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  2. Update LAMMPS module.

    @knc6
    knc6 committed Aug 6, 2021
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  3. Update LAMMPS module.

    @knc6
    knc6 committed Aug 6, 2021
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  4. Fix elastic tensor module.

    @knc6
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Commits on Aug 7, 2021

  1. Figshare update, docs db name update.

    @knc6
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  2. Merge branch 'master' into develop

    @knc6
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Commits on Aug 10, 2021

  1. Substitutions.

    KAMAL CHOUDHARY committed Aug 10, 2021
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Commits on Aug 18, 2021

  1. Update figshare dft_3d, cfid_3d.

    @knc6
    knc6 committed Aug 18, 2021
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  2. Docs data update.

    @knc6
    knc6 committed Aug 18, 2021
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  3. Generate substitutions.

    @knc6
    knc6 committed Aug 18, 2021
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  4. Fix merge.

    @knc6
    knc6 committed Aug 18, 2021
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  5. Lint fix.

    @knc6
    knc6 committed Aug 18, 2021
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  6. Merge branch 'master' into develop

    @knc6
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Commits on Aug 19, 2021

  1. Update DOS.

    @knc6
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  2. Merge branch 'develop' of https://github.com/usnistgov/jarvis into de… 

    …velop
    @knc6
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  3. Update DOS.

    @knc6
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Commits on Aug 26, 2021

  1. Adding folders for nexus setup.

    @knc6
    knc6 committed Aug 26, 2021
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Commits on Oct 4, 2021

  1. Update QMOF and hMOF info.

    @knc6
    knc6 committed Oct 4, 2021
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  2. Merge branch 'master' into develop

    @knc6
    knc6 authored Oct 4, 2021
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Commits on Oct 5, 2021

  1. Fixing auto klength error.

    @knc6
    knc6 committed Oct 5, 2021
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  2. Adding zeopp surface area.

    @knc6
    knc6 committed Oct 5, 2021
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Commits on Oct 27, 2021

  1. Vacancy bug fix, added hmof to docs.

    @knc6
    knc6 committed Oct 27, 2021
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  2. vacancy update.

    @knc6
    knc6 committed Oct 27, 2021
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Commits on Dec 6, 2021

  1. QE inputs update.

    @knc6
    knc6 committed Dec 6, 2021
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Commits on Dec 17, 2021

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

    @knc6
    knc6 committed Dec 17, 2021
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  2. Update Contribution.rst

    @knc6
    knc6 authored Dec 17, 2021
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  3. Minor lint fix.

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

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  5. Update action_build.yml

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Commits on Dec 19, 2021

  1. Fix qiskit requirements.

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  2. Fix phonopy requirements.

    @knc6
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  3. Fix all requirements.

    @knc6
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  4. Fix phonopy requirements.

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Commits on Dec 20, 2021

  1. QE test.

    @knc6
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  2. QE test.

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  3. Update action_build.

    @knc6
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  4. Try other python versions.

    @knc6
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  5. Try other python versions.

    @knc6
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  6. README updates.

    @knc6
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  7. Merge branch 'master' into develop

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  8. 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]>
    @wines1 @knc6 @tavazza
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  9. Revert back.

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  10. Update .readthedocs.yaml

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  11. Update dev-requirements.txt

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  12. Docs requirements update.

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  13. Update .readthedocs.yaml

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  14. Update requirements.txt

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  15. Update .readthedocs.yaml

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  16. Update requirements.txt

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  17. Update .readthedocs.yaml

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  18. Update requirements.txt

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  19. Update requirements.txt

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  20. Update requirements.txt

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  21. Update requirements.txt

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  22. Update requirements.txt

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  23. Update atoms.py

    @knc6
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  24. Fixe pbc in ase_to_Atoms.

    @knc6
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Commits on Dec 28, 2021

  1. 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]>
    @SauravMaheshkar @knc6
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Commits on Jan 11, 2022

  1. Adding QE super.

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

    …velop
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  3. Minor changes to QE module, atoms xyz fix.

    @knc6
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Commits on Jan 12, 2022

  1. Adding qe_tb info, and version update.

    @knc6
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  2. Merge branch 'master' into develop

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  3. Update __init__.py

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Commits on Jan 25, 2022

  1. WIP super QE.

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Commits on Jan 26, 2022

  1. Working version of ScSi.

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Commits on Jan 28, 2022

  1. QE inputs and task update.

    @knc6
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  2. Add master super.

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  4. Lint fix.

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  5. Lint fix.

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  6. Minor fix.

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Commits on Jan 30, 2022

  1. ET update.

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  2. Fix ET test.

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Commits on Feb 9, 2022

  1. Update sanitize atoms.

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Commits on Feb 17, 2022

  1. Additonal checks on supercond.

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Commits on Mar 10, 2022

  1. Debye bug fix.

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Commits on Apr 3, 2022

  1. Pressure in QE Super.

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Commits on May 6, 2022

  1. Version fix, publication update, supercond workflow update.

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

    …velop
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  3. Lint fix.

    @knc6
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  4. Tensorboard fix.

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  5. Tensorboard fix.

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  6. Tensorboard fix.

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  7. Melting temp fix.

    @knc6
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  8. Update vasp.py (#234)

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  9. Local tetra tmp.

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

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  11. Version update.

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Commits on May 7, 2022

  1. Merge branch 'master' into develop

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  2. Lint fix.

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  3. HSE06

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Commits on May 11, 2022

  1. Tmp.

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

    …velop
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Commits on May 21, 2022

  1. Vacancy update, Optimade structureand other minor lint updates.

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  2. STEM pytest fix.

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  3. Merge branch 'master' into develop

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  4. Minor lint fix.

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Commits on Jul 18, 2022

  1. Fixed selectrive dynamics issue in Poscar, force reading for single a… 

    …tom system in Vasprun, np.array in core.graps, num_atoms for single atom systems in core.Atoms
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  2. Merge branch 'master' into develop

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  3. Lint fix.

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Commits on Aug 23, 2022

  1. Added phononDos class.

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Commits on Aug 25, 2022

  1. 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())
    @janosh
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Commits on Aug 28, 2022

  1. Add PhaseDiagram.

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  2. Add PhaseDiagram.

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  3. PhaseDiagram update.

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  4. STM image pytest increase, requirements upgrade.

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  5. STM image pytest increase, requirements upgrade.

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  6. STM image pytest increase, requirements upgrade.

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  7. Compare atoms, get spg info directly from atoms.

    @knc6
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  8. Merge branch 'master' into develop

    @knc6
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  9. Flake8 fix.

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  10. Update publications.rst

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Commits on Sep 17, 2022

  1. Update qiskit.

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  2. Update qiskit.

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  3. Update test_hermsolver.py

    @knc6
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  4. FIix qiskit DOS.

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  5. Update test_hermsolver.py

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  6. Merge branch 'master' into develop

    @knc6
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  7. Fix linting.

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Commits on Sep 26, 2022

  1. Develop og (#257) 

    * Added isotope scattering rate to phonon DOS analysis script.

* Linting fix.

* Linting fix.

* Linting fix.
    @RamyaGuru
    RamyaGuru authored Sep 26, 2022
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Commits on Dec 6, 2022

  1. Add QE convergence.

    @knc6
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Commits on Dec 7, 2022

  1. Update converg.py.

    @knc6
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  2. Nexus.

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Commits on Dec 10, 2022

  1. Super with converg.

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  2. Super with converg.

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Commits on Dec 11, 2022

  1. SuperCon QE update.

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Commits on Dec 12, 2022

  1. Figshare DB update.

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  2. Figshare DB update.

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

    …velop
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  4. Update alignn ff link.

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  5. Lint fix.

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  6. Merge branch 'master' into develop

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Commits on Dec 13, 2022

  1. DB docs update.

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Commits on Jan 9, 2023

  1. Minor fixes: delete agg in figshare, add destination path in figshare… 

    … data, dtype compatibility with new numpy.
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  2. Merge branch 'master' into develop

    @knc6
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  3. Lint fix.

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Commits on Mar 24, 2023

  1. Supercon workflow fix.

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  2. Add extra db entires, fix chem in cfid_chem.

    @knc6
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Commits on Apr 7, 2023

  1. Version update.

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  2. Merge branch 'master' into develop

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Commits on May 29, 2023

  1. Add figshare datasets.

    @knc6
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  2. Update databases.rst

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  3. codecov fix.

    @knc6
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  4. Version update.

    @knc6
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  5. Merge branch 'master' into develop

    @knc6
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  6. Lint fix.

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Commits on Aug 11, 2023

  1. Add FigShare datasets, DOS in QE, Uncertainty.

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  2. Add python 3.9.

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  3. Create README.md

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  4. Update README.

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

    …velop
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  6. Add README.md.

    @knc6
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  7. Update action_build.yml

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  8. Update action_lint.yml

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

    …velop
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  10. Allow md file, add mode databases.

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  11. Create NISTtheDocs2Death.yml

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  12. Merge branch 'master' into develop

    @knc6
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  13. Allow md file, add mode databases.

    @knc6
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  14. Add publications.

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