Commits · master · Scott Wu / ase-abacus

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Nov 30, 2023
- Update file abacus.py · 3ec83152
  Scott Wu authored Nov 30, 2023
  
  3ec83152
Oct 28, 2023
- Fix: get forces and stress for ABACUS 3.4.1 · 6022661a
  Yuyang Ji authored Oct 28, 2023
  
  6022661a
Oct 20, 2023
- Merge branch 'master' into 'master' · 9519c92c
  jiyuyang authored Oct 20, 2023
  9519c92c
- Merge branch 'master' into 'master' · 954e5c33
  jiyuyang authored Oct 20, 2023
  954e5c33
Oct 19, 2023
- Update abacus.py, delete excess colons. · e7bec538
  xiaozhezhang authored Oct 19, 2023
  
  e7bec538
Oct 14, 2023
- Update file test_geometry_abacus.py · 8348f4f0
  Scott Wu authored Oct 14, 2023
  
  8348f4f0
- Update 3 files · e9c27204
  Scott Wu authored Oct 14, 2023
  e9c27204
- Update 4 files · c05be565
  Scott Wu authored Oct 14, 2023
  c05be565
- Update file test_abacus_out_chunks.py · da5c22d8
  Scott Wu authored Oct 14, 2023
  
  da5c22d8
- Update file abacus.py · f65e0503
  Scott Wu authored Oct 14, 2023
  
  f65e0503
Oct 13, 2023
- Update file abacus.py · e26cfb88
  Scott Wu authored Oct 13, 2023
  
  e26cfb88
Sep 28, 2023
- Feature: get PP UPF information · b7f04880
  jiyuyang authored Sep 28, 2023
  
  b7f04880
Sep 27, 2023
- Update README.rst · 33627b4a
  jiyuyang authored Sep 27, 2023
  
  33627b4a
Sep 24, 2023
- Merge branch ase:master into master · 7d463060
  jiyuyang authored Sep 24, 2023
  
  7d463060
- Fix: bug when reading running_relax.log · 25e8f02c
  jiyuyang authored Sep 24, 2023
  
  25e8f02c
Sep 23, 2023
- Fix: get_eigenvalues error when spin=2 · a3f14e66
  jiyuyang authored Sep 23, 2023
  
  a3f14e66
Sep 22, 2023
- Merge branch 'nwchem-fix-parse' into 'master' · 0aa0b63b
  Ask Hjorth Larsen authored Sep 22, 2023
  0aa0b63b
- Merge branch 'master' of https://gitlab.com/ase/ase · 396018ee
  jiyuyang authored Sep 22, 2023
  
  396018ee
Sep 21, 2023
- Merge branch 'improve-magres-reading' into 'master' · d56778ac
  Andrew Rosen authored Sep 21, 2023
  d56778ac
- ENH: Improve compatibility for magres files with a large number of atoms · 439e304c
  Carlos Bornes authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  439e304c
- Merge branch 'consolidate-mep' into 'master' · 3348ca72
  Andrew Rosen authored Sep 21, 2023
  3348ca72
- MAINT: Consolidate MEP modules · 892418d2
  Andrew Peterson authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  892418d2
- Bug: fix magmom settings · f0a26411
  jiyuyang authored Sep 21, 2023
  
  f0a26411
- Merge branch 'thermochemistry-cleanup' into 'master' · 1061a4cc
  Andrew Rosen authored Sep 21, 2023
  1061a4cc
- DOC: Change from bytes to string. · 7c934ffb
  Andrew Peterson authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  7c934ffb
- Merge branch 'make-filters' into 'master' · d7a73578
  Andrew Rosen authored Sep 21, 2023
  d7a73578
- MAINT: Move `Filter` classes from `constraints.py` to new `filters.py` · cbe4f49b
  Yuji Ikeda authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  cbe4f49b
- Merge branch 'nwchen/read_espresso_out' into 'master' · 5a4d7e6a
  Andrew Rosen authored Sep 21, 2023
  5a4d7e6a
- Replace default value of `index` arg in `ase.io.espresso.read_espresso_out` with `slice` object · 1c9f86c7
  Neil Chen authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  1c9f86c7
- Merge branch 'tgmaxson-master-patch-09078' into 'master' · 534c6580
  Andrew Rosen authored Sep 21, 2023
  534c6580
- VASP: self.atoms can be accessed but not part of __init__ which can cause exceptions · a3883ba2
  Tristan Maxson authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  a3883ba2
- Merge branch 'abacus' into 'master' · e97e74cb
  Andrew Rosen authored Sep 21, 2023
  e97e74cb
- new calculator abacus links · 7732cdbd
  hongriTianqi authored Sep 21, 2023 and Andrew Rosen committed Sep 21, 2023
  
  7732cdbd
Sep 20, 2023
- NWChem: Fix broken tests · c137002b
  Jakub Fojt authored Sep 20, 2023
  
  c137002b
- NWChem: Test only small chunk for multipoles · 44af9609
  Jakub Fojt authored Sep 20, 2023
  
  44af9609
- Use numpy.testing.assert_allclose · 4784b07e
  Jakub Fojt authored Sep 20, 2023
  
  4784b07e
- Use datadir fixture · aee8f71f
  Jakub Fojt authored Sep 20, 2023
  
  aee8f71f
- Update release notes · 2ead23a7
  Jakub Fojt authored Sep 20, 2023
  
  2ead23a7
- NWChem: Test parsing works with/without trailing spaces · 2e90384a
  Jakub Fojt authored Sep 20, 2023
  
  2e90384a
- flake8 · afcb100e
  Jakub Fojt authored Sep 14, 2023
  
  afcb100e