Commits · master · Steve Ward / ase · GitLab

Nov 19, 2024
- Merge branch 'fk_calculator_configuration' into 'master' · ed8d7527
  Ask Hjorth Larsen authored Nov 19, 2024
  ed8d7527
- Merge branch 'vasp_incar_bool' into 'master' · b41baf57
  Yuji Ikeda authored Nov 19, 2024
  b41baf57
- use ASE coding conventions · 1f8c616b
  Noam Bernstein authored Nov 19, 2024
  
  1f8c616b
- point to docs when calculator configuration is missing · 26199a91
  Florian Knoop authored Nov 19, 2024
  
  26199a91
Nov 15, 2024
- Merge branch 'switch-to-future-warning' into 'master' · 99699148
  Ask Hjorth Larsen authored Nov 15, 2024
  99699148
- Switch to `FutureWarning` · d698c4bc
  Yuji Ikeda authored Nov 15, 2024
  
  d698c4bc
Nov 08, 2024
- Merge branch 'finite-difference-calculator' into 'master' · 5b52f147
  Yuji Ikeda authored Nov 08, 2024
  5b52f147
- Rename variables · 9c9ed17c
  Yuji Ikeda authored Nov 08, 2024
  
  9c9ed17c
- Rename `d` to `eps_disp` and `eps_strain` · 3bdec6d3
  Yuji Ikeda authored Nov 08, 2024
  
  3bdec6d3
- Add options `indices` and `icoords` · 3299dbdf
  Yuji Ikeda authored Nov 03, 2024
  
  3299dbdf
- Fix tests using FD methods in `Calculator` · 6407ce14
  Yuji Ikeda authored Oct 30, 2024
  
  6407ce14
- Rename finite-difference functions again · ba304f97
  Yuji Ikeda authored Oct 30, 2024
  
  ba304f97
- Update `releasenotes.rst` · 6646807b
  Yuji Ikeda authored Oct 30, 2024
  
  6646807b
- Add document for `FiniteDifferenceCalculator` · cfffd011
  Yuji Ikeda authored Oct 30, 2024
  
  cfffd011
- Deprecate finite differences in `Calculator` · 3aa24ded
  Yuji Ikeda authored Oct 30, 2024
  
  3aa24ded
- Use smaller default step · 6f37e998
  Yuji Ikeda authored Oct 30, 2024
  
  6f37e998
- Rename finite-difference functions · 750293e7
  Yuji Ikeda authored Oct 30, 2024
  
  750293e7
- Refactor `numeric_force` · fedf1974
  Yuji Ikeda authored Oct 30, 2024
  
  fedf1974
- Move finite-difference funcs to `calculators.fd` · 7c4cd723
  Yuji Ikeda authored Oct 30, 2024
  
  7c4cd723
- Add `FiniteDifferenceCalculator` · a10e9ee4
  Yuji Ikeda authored Oct 30, 2024
  
  a10e9ee4
Nov 06, 2024
- Merge branch 'small-nl-optimization' into 'master' · d95c08f5
  Ask Hjorth Larsen authored Nov 06, 2024
  d95c08f5
Nov 05, 2024
- Merge branch 'fixed-magnetic-moment-output-format' into 'master' · 515b3f3f
  Ask Hjorth Larsen authored Nov 05, 2024
  515b3f3f
- Fixed ase.io read() to be able to read magnetic moments from new GPAW · 438a62ef
  Markus Pedersen authored Nov 05, 2024 and Ask Hjorth Larsen committed Nov 05, 2024
  
  438a62ef
- lint test_vasp_input.py · af7a54b8
  Noam Bernstein authored Nov 05, 2024
  
  af7a54b8
- Add test for INCAR bool parsing · 2e2aec24
  Noam Bernstein authored Nov 05, 2024
  
  2e2aec24
Nov 04, 2024
- Merge branch 'lazy-refactor' into 'master' · 1faee7cd
  Ask Hjorth Larsen authored Nov 04, 2024
  1faee7cd
- Merge branch 'fix-1560' into 'master' · 30846a99
  Ask Hjorth Larsen authored Nov 04, 2024
  30846a99
- pylint · d0973f0c
  Noam Bernstein authored Nov 04, 2024
  
  d0973f0c
- Vasp INCAR reader bool parsing more consistent with VASP · cbf8bfd6
  Noam Bernstein authored Nov 04, 2024
  cbf8bfd6
- neighbor list: accumulate changes in a list and only concatenate at the end. ... · 6e04bb99
  Ask Hjorth Larsen authored Nov 01, 2024
  6e04bb99
Oct 30, 2024
- Merge branch 'refactor-nl' into 'master' · f46ca71c
  Ask Hjorth Larsen authored Oct 30, 2024
  f46ca71c
- Make `get_dihedrals_derivatives` non-destructive · 0f516d57
  Yuji Ikeda authored Oct 28, 2024
  
  0f516d57
- Add `TestNondestructive` · cb78f8c0
  Yuji Ikeda authored Oct 28, 2024
  
  cb78f8c0
Oct 29, 2024
- Call `tree.query_ball_point` for all atoms at once · a5046281
  Yuji Ikeda authored Oct 28, 2024
  
  a5046281
- Replace `norm` with `sqrt` and `add.reduce` · 8de7653f
  Yuji Ikeda authored Oct 28, 2024
  
  8de7653f
- Separate neighbor sorting into a function · de50106d
  Yuji Ikeda authored Oct 28, 2024
  
  de50106d
- Move common `(n1, n2, n3) @ op` out of loop · 85d91017
  Yuji Ikeda authored Oct 28, 2024
  
  85d91017
- Separate determination of expansion · e5fc25fa
  Yuji Ikeda authored Oct 27, 2024
  
  e5fc25fa
- Refactor minor things · df35aadc
  Yuji Ikeda authored Oct 28, 2024
  
  df35aadc
- Merge branch 'deprecate-nneighbors' into 'master' · 84863b20
  Ask Hjorth Larsen authored Oct 29, 2024
  84863b20