Commits · master · Lucas Hildebrandt / ase · GitLab

Oct 24, 2025
- Merge branch 'LangevinBAOAB' into 'master' · 58ff401a
  Ask Hjorth Larsen authored Oct 24, 2025
  58ff401a
- Merge branch 'optimizable-any-ndof-part-ii' into 'master' · 66564222
  Ask Hjorth Larsen authored Oct 24, 2025
  66564222
Oct 23, 2025
- Apply 1 suggestion(s) to 1 file(s) · 50626d5c
  Ask Hjorth Larsen authored Oct 23, 2025
  50626d5c
Oct 22, 2025
- tweak descriptions of LangevinBAOAB for const energy and/or cell · 8957c12f
  Noam Bernstein authored Oct 22, 2025
  
  8957c12f
- Fix ReST italics · e8abc6e3
  Noam Bernstein authored Oct 22, 2025
  
  e8abc6e3
- Fix RST formatting · 94d0f50f
  Adam Jackson authored Oct 22, 2025
  
  94d0f50f
- Refer to LangevinBAOAB class throughout MD module docs · 3c101d07
  Adam Jackson authored Oct 22, 2025
  
  3c101d07
- LangevinBAOAB docstring: use `` quoting for legible sphinx docs · d4e1b49c
  Adam Jackson authored Oct 22, 2025
  
  d4e1b49c
- BAOAB Section header name · f73060a2
  Noam Bernstein authored Oct 22, 2025
  
  f73060a2
- Merge branch 'fixEONconv' into 'master' · d9bbb85d
  Ask Hjorth Larsen authored Oct 22, 2025
  d9bbb85d
Oct 21, 2025
- Try to fix docstring ReST formatting · ba4be7d2
  Noam Bernstein authored Oct 20, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  ba4be7d2
- Add LangevinBAOAB to md docs page · 92fad040
  Noam Bernstein authored Oct 20, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  92fad040
- Generate random seed if none provided, and report for reproducibility · dd4cad5a
  Noam Bernstein authored Oct 20, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  dd4cad5a
- cleanup syntax and a few typos · 2116f275
  Noam Bernstein authored Oct 20, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  2116f275
- Fix LangevinBAOAB tests for new(ish) default hydrostatic=True · 40308e3a
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  40308e3a
- ruff format · 22f1f709
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  22f1f709
- lint · d727015a
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  d727015a
- remove debugging code · 2ed97d16
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  2ed97d16
- A couple of little bugs detected by fixing tests, and new test for enthalpy... · 44a192d4
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  44a192d4
- lint · a4c417ff
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  a4c417ff
- Fix logic for disabling cell Langevin steps · 7d111a56
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  7d111a56
- Move LangevinBAOAB class docstring · 47e6e388
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  47e6e388
- Significant refactoring of LangevinBAOAB constructor, and a few typos in comments · 351075f8
  Noam Bernstein authored Oct 17, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  351075f8
- ruff format · 690e1ca1
  Noam Bernstein authored Oct 06, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  690e1ca1
- Fix default T_tau in LangevinBAOAB · d2d907b7
  Noam Bernstein authored Oct 06, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  d2d907b7
- Refactor enabling/disabling of const T and P, and improve docs · dbf382b9
  Noam Bernstein authored Oct 06, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  dbf382b9
- review comments, only substantive API change is switching to default hydrostatic=False · 3d815a3e
  Noam Bernstein authored Oct 06, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  3d815a3e
- initial version of Langevin BAOAB MD algorithm · 2efaae15
  Noam Bernstein authored Sep 18, 2025 and Ask Hjorth Larsen committed Oct 21, 2025
  
  2efaae15
- Merge branch 'documentation-manipulating-atoms' into 'master' · c83dd1c6
  Adam Jackson authored Oct 21, 2025
  c83dd1c6
- added Adam's suggestions · 7b3da1f5
  Hanna Tuerk authored Oct 21, 2025
  
  7b3da1f5
- Apply 1 suggestion(s) to 1 file(s) · 9edef86b
  Hanna Türk authored Oct 21, 2025
  9edef86b
Oct 20, 2025
- Merge branch 'master' into documentation-manipulating-atoms · 303ba790
  Adam Jackson authored Oct 20, 2025
  
  303ba790
- Merge branch 'documentation-move-dimensionality-example-to-tutorials' into 'master' · 8fc7075e
  Adam Jackson authored Oct 20, 2025
  8fc7075e
- updated path to dimensionality example in pyproject.toml · 4b3e8cad
  Hanna Tuerk authored Oct 02, 2025 and Adam Jackson committed Oct 20, 2025
  
  4b3e8cad
- moved dimensionality example into tutorials folder · 981974d1
  Hanna Tuerk authored Oct 02, 2025 and Adam Jackson committed Oct 20, 2025
  
  981974d1
Oct 19, 2025
- Merge branch 'speckhard/exciting_calculate' into 'master' · 837494e2
  Ask Hjorth Larsen authored Oct 19, 2025
  837494e2
- Fix exciting calculator's calculate method · 1ec75855
  daniel speckhard authored Oct 19, 2025 and Ask Hjorth Larsen committed Oct 19, 2025
  
  1ec75855
Oct 18, 2025
- chore(format): cleanup to pass lint · 9dd83ce2
  Rohit Goswami authored Oct 18, 2025
  
  9dd83ce2
- chore(doc): update changelog for eon convention · 4ad48409
  Rohit Goswami authored Oct 18, 2025
  
  4ad48409
- tst(eon): update data for upstream reference · 70be619e
  Rohit Goswami authored Oct 18, 2025
  
  70be619e