Code

Qiskit upgraded#254

Code

Merged

knc6 merged 209 commits intomasterusnistgov/jarvis:masterfrom developusnistgov/jarvis:developCopy head branch name to clipboardSep 17, 2022

+201-178

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

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  7c70aa0

• Specie update.

  knc6

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  f51b99e

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

  knc6

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  a057253

Commits on Jun 1, 2021

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

  knc6

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  e026122

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

  knc6

  committed
  a6fdc87

• Update conf.py

  knc6

  authored
  f386efe

• Update conf.py

  knc6

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  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

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  1372a4a

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

  knc6

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  1ca37ce

Commits on Jun 12, 2021

• Add circuit maker.

  knc6

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  9fa0101

• Add circuit maker.

  knc6

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  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

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  d7a2d14

• Tmp

  knc6

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  e94fc1c

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

  knc6

  committed
  dcc5301

• Merge branch 'master' into develop

  knc6

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  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

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  a8475d8

Commits on Jul 1, 2021

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

  knc6

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  cf5a47a

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

  knc6

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  5eb67bf

• Atoms tempfile fix, Potcar from atoms module added.

  knc6

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  8507a0c

• Test for docs.

  knc6

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  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

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  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

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  675f161

• Docs update.

  knc6

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  217c049

• Docs update.

  knc6

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  98ca4c6

• Docs update.

  knc6

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  a776420

• Docs update.

  knc6

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  90b8511

• Docs update.

  knc6

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  880d496

• Docs update.

  knc6

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  cc93938

• Docs update.

  knc6

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  ac3bf7e

• Docs update.

  knc6

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  e706d4a

• Docs update.

  knc6

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  903af3b

• Docs update.

  knc6

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  e2d7216

Commits on Jul 9, 2021

• Tutorials update.

  knc6

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  91e00f1

Commits on Jul 11, 2021

• Tutorials docs update.

  

  knc6

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  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

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  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

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  1883178

• Typo fix.

  knc6

  committed
  753df8c

• Add names to chem descs.

  knc6

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  018d6de

• Lessen hermsolver pytest.

  knc6

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  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

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  75840a3

• Update figshare test.

  knc6

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  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

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  0b063fd

• Add magpie.json.

  knc6

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  7523c27

Commits on Jul 22, 2021

• Wien2k bands bug fix.

  knc6

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  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

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  5c38354

• Update LAMMPS module.

  knc6

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  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

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  6ae2331

• Docs data update.

  knc6

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  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

Commits on Aug 26, 2021

• Adding folders for nexus setup.

  knc6

  committed
  7e13862

Commits on Oct 4, 2021

• Update QMOF and hMOF info.

  knc6

  committed
  754f6b5

• Merge branch 'master' into develop

  knc6

  authored
  37d8b28

Commits on Oct 5, 2021

• Fixing auto klength error.

  knc6

  committed
  35b41c7

• Adding zeopp surface area.

  knc6

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  b8e8860

Commits on Oct 27, 2021

• Vacancy bug fix, added hmof to docs.

  knc6

  committed
  8291555

• vacancy update.

  knc6

  committed
  87835eb

Commits on Dec 6, 2021

• QE inputs update.

  knc6

  committed
  6b6268e

Commits on Dec 17, 2021

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

  knc6

  committed
  eb1eb23

• Update Contribution.rst

  knc6

  authored
  1b6e4fa

• Minor lint fix.

  knc6

  committed
  a7096af

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

  knc6

  committed
  e131c22

• Update action_build.yml

  knc6

  authored
  67e451c

• Update action_build.yml

  knc6

  authored
  51da0c2

Commits on Dec 19, 2021

• Fix qiskit requirements.

  knc6

  committed
  5d4d5eb

• Fix phonopy requirements.

  knc6

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  a4e0e03

• Fix all requirements.

  knc6

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  a6e81d6

• Fix phonopy requirements.

  knc6

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  5d2196b

Commits on Dec 20, 2021

• QE test.

  knc6

  committed
  8f5644c

• QE test.

  knc6

  committed
  686f26b

• Update action_build.

  knc6

  committed
  77823cd

• Try other python versions.

  knc6

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  54e86ab

• Try other python versions.

  knc6

  committed
  e97ab43

• README updates.

  knc6

  committed
  adf9d2d

• Merge branch 'master' into develop

  knc6

  authored
  b4ef951

• Adding nexus. (#197)

  Show description for 62a4abd
  

  5 peopleauthored
  62a4abd

• Revert back.

  knc6

  committed
  37a6a73

• Update .readthedocs.yaml

  knc6

  authored
  b19e00c

• Update dev-requirements.txt

  knc6

  authored
  966fde9

• Docs requirements update.

  knc6

  committed
  d5aa091

• Update .readthedocs.yaml

  knc6

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  19d87d1

• Update requirements.txt

  knc6

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  2aec2f1

• Update .readthedocs.yaml

  knc6

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  e42d5d7

• Update requirements.txt

  knc6

  authored
  c8be140

• Update .readthedocs.yaml

  knc6

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  a9b5ba6

• Update requirements.txt

  knc6

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  b71787a

• Update requirements.txt

  knc6

  authored
  1f3080f

• Update requirements.txt

  knc6

  authored
  383ef4a

• Update requirements.txt

  knc6

  authored
  85daf0e

• Update requirements.txt

  knc6

  authored
  8c7844c

• Update atoms.py

  knc6

  authored
  163c47f

• Fixe pbc in ase_to_Atoms.

  knc6

  committed
  0cb61d0

Commits on Dec 28, 2021

• Add installation tests (#214)

  Show description for 88139a6
  

  6 peopleauthored
  88139a6

Commits on Jan 11, 2022

• Adding QE super.

  knc6

  committed
  891621d

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

  knc6

  committed
  7d3d96d

• Minor changes to QE module, atoms xyz fix.

  knc6

  committed
  14f3dc7

Commits on Jan 12, 2022

• Adding qe_tb info, and version update.

  knc6

  committed
  8b0e3ef

• Merge branch 'master' into develop

  knc6

  authored
  f24d948

• Update __init__.py

  knc6

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  3b37a00

Commits on Jan 25, 2022

• WIP super QE.

  knc6

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  2484f85

Commits on Jan 26, 2022

• Working version of ScSi.

  knc6

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  6de9c63

Commits on Jan 28, 2022

• QE inputs and task update.

  knc6

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  87683e2

• Add master super.

  knc6

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  b810256

• Add master super.

  knc6

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  8f82ef0

• Lint fix.

  knc6

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  e3c5458

• Lint fix.

  knc6

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  7ef4382

• Minor fix.

  knc6

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  b714e4c

Commits on Jan 30, 2022

• ET update.

  knc6

  committed
  b8e198c

• Fix ET test.

  knc6

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  10e7549

Commits on Feb 9, 2022

• Update sanitize atoms.

  knc6

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  e07587e

Commits on Feb 17, 2022

• Additonal checks on supercond.

  knc6

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  195c8dd

Commits on Mar 10, 2022

• Debye bug fix.

  knc6

  committed
  9c4b27b

Commits on Apr 3, 2022

• Pressure in QE Super.

  knc6

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  438be9c

Commits on May 6, 2022

• Version fix, publication update, supercond workflow update.

  knc6

  committed
  bf1ec93

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

  knc6

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  aa0e4bf

• Lint fix.

  knc6

  committed
  4606643

• Tensorboard fix.

  knc6

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  df68f73

• Tensorboard fix.

  knc6

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  6ab83f1

• Tensorboard fix.

  knc6

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  e508317

• Melting temp fix.

  knc6

  committed
  14ec9d5

• Update vasp.py (#234)

  wines1

  authored
  b3ac2ad

• Local tetra tmp.

  knc6

  committed
  0459156

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

  knc6

  committed
  7f29ffa

• Version update.

  knc6

  committed
  ded0cb0

Commits on May 7, 2022

• Merge branch 'master' into develop

  knc6

  authored
  27365a8

• Lint fix.

  knc6

  committed
  fad7aea

• HSE06

  knc6

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  304d411

Commits on May 11, 2022

• Tmp.

  knc6

  committed
  dd5ca8c

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

  knc6

  committed
  ca42f2c

Commits on May 21, 2022

• Vacancy update, Optimade structureand other minor lint updates.

  knc6

  committed
  8780e43

• STEM pytest fix.

  knc6

  committed
  ea609a5

• Merge branch 'master' into develop

  knc6

  authored
  2338d18

• Minor lint fix.

  knc6

  committed
  bd6935f

Commits on Jul 18, 2022

• 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

  knc6

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  684f662

• Merge branch 'master' into develop

  knc6

  authored
  0a9e7ad

• Lint fix.

  knc6

  committed
  b1d82bd

Commits on Aug 23, 2022

• Added phononDos class.

  knc6

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  9a0be74

Commits on Aug 25, 2022

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

  Show description for d0eb71d
  janosh

  authored
  d0eb71d

Commits on Aug 28, 2022

• Add PhaseDiagram.

  knc6

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  e081c62

• Add PhaseDiagram.

  knc6

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  f2ea684

• PhaseDiagram update.

  knc6

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  5e8fa2e

• STM image pytest increase, requirements upgrade.

  knc6

  committed
  76514c1

• STM image pytest increase, requirements upgrade.

  knc6

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  fdf773b

• STM image pytest increase, requirements upgrade.

  knc6

  committed
  04b18ef

• Compare atoms, get spg info directly from atoms.

  knc6

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  34a547d

• Merge branch 'master' into develop

  knc6

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  e903e15

• Flake8 fix.

  knc6

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  27f5982

• Update publications.rst

  knc6

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  238d4f0

Commits on Sep 17, 2022

• Update qiskit.

  knc6

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  33bbf5c

• Update qiskit.

  knc6

  committed
  a24453f

• Update test_hermsolver.py

  knc6

  authored
  0a82c1e

• FIix qiskit DOS.

  knc6

  committed
  8ebf208

• Update test_hermsolver.py

  knc6

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  a0830e5

• Merge branch 'master' into develop

  knc6

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  e51c1ce

• Fix linting.

  knc6

  committed
  65b1251