Code

Develop#196

Code

Merged

knc6 merged 104 commits intomasterusnistgov/jarvis:masterfrom developusnistgov/jarvis:developCopy head branch name to clipboardAug 19, 2021

+115-15

Commits

Commits on May 30, 2021

• Image augmentation.

  knc6

  committed
  03fa5ab

Commits on May 31, 2021

• Augment images.

  knc6

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  30fd296

• Augment images.

  knc6

  committed
  7c70aa0

• Specie update.

  knc6

  committed
  f51b99e

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

  knc6

  committed
  a057253

Commits on Jun 1, 2021

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

  knc6

  committed
  e026122

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

  knc6

  committed
  a6fdc87

• Update conf.py

  knc6

  authored
  f386efe

• Update conf.py

  knc6

  authored
  5910e09

Commits on Jun 7, 2021

• Multi-output graph bacthing.

  knc6

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  4878026

• Add EDOS dataset.

  knc6

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  e52fda3

Commits on Jun 8, 2021

• Temp.

  knc6

  committed
  1372a4a

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

  knc6

  committed
  1ca37ce

Commits on Jun 12, 2021

• Add circuit maker.

  knc6

  committed
  9fa0101

• Add circuit maker.

  knc6

  committed
  2fb8b4d

Commits on Jun 19, 2021

• NELECT update.

  knc6

  committed
  3a47dfd

• Version update, more DBs added.

  knc6

  committed
  81d21cf

Commits on Jun 20, 2021

• Fix CHGCAR vasp.

  knc6

  committed
  430e1fc

• Added volumetric reshape for CHGCAR.

  knc6

  committed
  d7a2d14

• Tmp

  knc6

  committed
  e94fc1c

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

  knc6

  committed
  dcc5301

• Merge branch 'master' into develop

  knc6

  authored
  f266490

Commits on Jun 21, 2021

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

  knc6

  committed
  4da1b75

Commits on Jun 23, 2021

• Tershoff Hamman update, specie update.

  knc6

  committed
  be77798

• Add crop from center in STM.

  knc6

  committed
  e08c2f7

• Add Fourier transfor in STM.

  knc6

  committed
  794fb15

• Update STM pytest.

  knc6

  committed
  ad5c765

• Add DPI to STM.

  knc6

  committed
  a8475d8

Commits on Jul 1, 2021

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

  knc6

  committed
  cf5a47a

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

  knc6

  committed
  5eb67bf

• Atoms tempfile fix, Potcar from atoms module added.

  knc6

  committed
  8507a0c

• Test for docs.

  knc6

  committed
  cf5da8f

• C2DB link update, docs Atoms update.

  knc6

  committed
  b97b86b

• C2DB link update, docs Atoms update.

  knc6

  committed
  a8acf56

Commits on Jul 6, 2021

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

  knc6

  committed
  cc1e273

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

  knc6

  committed
  436c668

• Merge branch 'master' into develop

  knc6

  authored
  bdd9c76

• Compostion bug fix, elemental descriptor added.

  knc6

  committed
  a62f845

• Merge branch 'master' into develop

  knc6

  authored
  52cd71c

Commits on Jul 8, 2021

• Develop (#186)

  Show description for 127f9bb
  tavazza

  authored
  127f9bb

• Delete __init__.py

  knc6

  authored
  686a23d

• stylecss added.

  knc6

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  97992df

• stylecss added.

  knc6

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  3598b0c

• Adding extra Makefile/

  knc6

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  2430cce

• Remove examples from docs.

  knc6

  committed
  675f161

• Docs update.

  knc6

  committed
  217c049

• Docs update.

  knc6

  committed
  98ca4c6

• Docs update.

  knc6

  committed
  a776420

• Docs update.

  knc6

  committed
  90b8511

• Docs update.

  knc6

  committed
  880d496

• Docs update.

  knc6

  committed
  cc93938

• Docs update.

  knc6

  committed
  ac3bf7e

• Docs update.

  knc6

  committed
  e706d4a

• Docs update.

  knc6

  committed
  903af3b

• Docs update.

  knc6

  committed
  e2d7216

Commits on Jul 9, 2021

• Tutorials update.

  knc6

  committed
  91e00f1

Commits on Jul 11, 2021

• Tutorials docs update.

  

  knc6

  committed
  589d99b

Commits on Jul 12, 2021

• Docs update,pdb reader updated.

  

  knc6

  committed
  ca1d781

• Update action_build.yml

  knc6

  authored
  28f47fd

• Update action_build.yml

  knc6

  authored
  5c5f698

• Remove pytraj strong dependencies.

  

  knc6

  committed
  4695a6c

• Update docs, Added PDBBind and HPOV datasets.

  

  knc6

  committed
  a0eb5c6

• Docs update.

  

  knc6

  committed
  7709cdf

• Merge branch 'master' into develop

  knc6

  authored
  ab105fc

Commits on Jul 17, 2021

• Add thcikness to surface builder.

  knc6

  committed
  83873dd

Commits on Jul 19, 2021

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

  knc6

  committed
  dea194a

• Merge branch 'master' into develop

  knc6

  authored
  1883178

• Typo fix.

  knc6

  committed
  753df8c

• Add names to chem descs.

  knc6

  committed
  018d6de

• Lessen hermsolver pytest.

  knc6

  committed
  725969c

• Reduced pytest.

  knc6

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  78f56dc

• Reduced pytest.

  knc6

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  50b0bad

• Reduced pytest.

  knc6

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  b37ad66

• Reduced pytest.

  knc6

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  4bc6451

• Reduced pytest.

  knc6

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  bd1c657

• No DFT3D

  knc6

  committed
  b3c0fd4

• Exclude dft_3d dataset for memory issue.

  knc6

  committed
  f98d74c

• Update figshare test.

  knc6

  committed
  75840a3

• Update figshare test.

  knc6

  committed
  0a78d00

• Exclude db from coverage.

  knc6

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  443f8df

• Exclude db from coverage.

  knc6

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  5f9ba7c

• Add magpie.json.

  knc6

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  c55018b

• Merge branch 'master' into develop

  knc6

  authored
  0b063fd

• Add magpie.json.

  knc6

  committed
  7523c27

Commits on Jul 22, 2021

• Wien2k bands bug fix.

  knc6

  committed
  ca76cd2

• Wien2k bands bug fix.

  knc6

  committed
  0b72e9f

Commits on Jul 24, 2021

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

  knc6

  committed
  2bf7159

Commits on Jul 25, 2021

• JFF update.

  knc6

  committed
  a6d39f2

Commits on Aug 6, 2021

• Add JQE_TB3 and hMOF dataset.

  knc6

  committed
  424a7c3

• Update LAMMPS module.

  knc6

  committed
  5c38354

• Update LAMMPS module.

  knc6

  committed
  b2aae72

• Fix elastic tensor module.

  knc6

  committed
  6ab3e16

Commits on Aug 7, 2021

• Figshare update, docs db name update.

  knc6

  committed
  b9982e7

• Merge branch 'master' into develop

  knc6

  authored
  e444b00

Commits on Aug 10, 2021

• Substitutions.

  

  KAMAL CHOUDHARY

  committed
  38a18db

Commits on Aug 18, 2021

• Update figshare dft_3d, cfid_3d.

  knc6

  committed
  6ae2331

• Docs data update.

  knc6

  committed
  26cbd85

• Generate substitutions.

  knc6

  committed
  780e8ec

• Fix merge.

  knc6

  committed
  d0ddb66

• Lint fix.

  knc6

  committed
  0f35770

• Merge branch 'master' into develop

  knc6

  authored
  186eb3d

Commits on Aug 19, 2021

• Update DOS.

  knc6

  committed
  ae79032

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

  knc6

  committed
  a1dec83

• Update DOS.

  knc6

  committed
  1047f09