Commits · master · zulissimeta / ase · GitLab

Dec 17, 2024
- Merge branch 'rattle-bussi' into 'master' · fb753fc0
  Ask Hjorth Larsen authored Dec 17, 2024
  fb753fc0
- Merge branch 'pre-release-fixes' into 'master' · ab3002e0
  Ask Hjorth Larsen authored Dec 17, 2024
  ab3002e0
Dec 16, 2024
- Merge branch 'fix-unused-variables' into 'master' · e2ef78f4
  Ask Hjorth Larsen authored Dec 16, 2024
  e2ef78f4
- Merge branch 'fix-1581' into 'master' · 26f6b858
  Ask Hjorth Larsen authored Dec 16, 2024
  26f6b858
- Fix argument order · 5729b626
  Yuji Ikeda authored Dec 16, 2024
  
  5729b626
- Add `test_constraints` · cbaa3464
  Yuji Ikeda authored Dec 16, 2024
  
  cbaa3464
Dec 11, 2024
- Unconstrain momenta at the half step · 5a4c07dc
  Yuji Ikeda authored Dec 11, 2024
  
  5a4c07dc
Dec 10, 2024
- not necessary to edit pyproject.toml if since we have "dynamic version" · a105a991
  Ask Hjorth Larsen authored Dec 10, 2024
  
  a105a991
- install setuptools · b5020de4
  Ask Hjorth Larsen authored Dec 10, 2024
  
  b5020de4
- Merge commit '897db265 ' into release-work · 697e65f9
  Ask Hjorth Larsen authored Dec 10, 2024
  
  697e65f9
- fix some flakes · 4a4e8daf
  Ask Hjorth Larsen authored Dec 10, 2024
  
  4a4e8daf
- automatic fix (using ruff with unsafe fixes) of all remaining unused... · 82c3c988
  Ask Hjorth Larsen authored Dec 10, 2024
  82c3c988
- semiautomatic fix of some unused variables, mostly in non-tuple-unpacking cases · 897db265
  Ask Hjorth Larsen authored Dec 10, 2024
  
  897db265
- remove unnecessary variable · d42f32fa
  Ask Hjorth Larsen authored Dec 10, 2024
  
  d42f32fa
- xfail more bad db tests · 2df32219
  Ask Hjorth Larsen authored Dec 10, 2024
  
  2df32219
- xfail some database tests · b4c80790
  Ask Hjorth Larsen authored Dec 10, 2024
  
  b4c80790
- Merge branch 'only-show-tags-once' into 'master' · 6c8aabdd
  Ask Hjorth Larsen authored Dec 10, 2024
  6c8aabdd
- xfail dbtests that are prone to failure · 7fa21ca2
  Ask Hjorth Larsen authored Dec 10, 2024
  
  7fa21ca2
- assertions inside main · 666112a0
  Ask Hjorth Larsen authored Dec 10, 2024
  
  666112a0
- Merge branch 'temporary-disable-windows-job' into 'master' · bbf69cee
  Ask Hjorth Larsen authored Dec 10, 2024
  bbf69cee
- cannot currently run windows tests, disable for now · 5f6460d2
  Ask Hjorth Larsen authored Dec 10, 2024
  
  5f6460d2
- Merge branch 'dftd3-stray-world-comm' into 'master' · 362bbdc0
  Ask Hjorth Larsen authored Dec 10, 2024
  362bbdc0
- Only show tag once in GUI summary line when single atom is selected · ca26d623
  Jens Jørgen Mortensen authored Dec 10, 2024
  
  ca26d623
Dec 09, 2024
- Merge branch 'typing/numpy' into 'master' · 1d34d8af
  Ask Hjorth Larsen authored Dec 09, 2024
  1d34d8af
- Merge branch 'fix_alat' into 'master' · 0254d022
  Ask Hjorth Larsen authored Dec 09, 2024
  0254d022
- Merge branch 'nose-hoover-chain-pr' into 'master' · e5c023bd
  Ask Hjorth Larsen authored Dec 09, 2024
  e5c023bd
- Use force_consistent=True for Nose-Hoover chain conversed energy · 38c1a843
  Kohei Shinohara authored Dec 09, 2024
  
  38c1a843
- make in-place operation · 143c8cfe
  Kohei Shinohara authored Dec 09, 2024
  
  143c8cfe
- vectorize · b220ae4c
  Kohei Shinohara authored Dec 09, 2024
  
  b220ae4c
- Remove num_atoms inputs from NoseHooverChainThermostat · bc3e431e
  Kohei Shinohara authored Dec 09, 2024
  
  bc3e431e
- Forward kwargs to MolecularDynamics · f1918e06
  Kohei Shinohara authored Dec 09, 2024
  
  f1918e06
- Fix test · f88542e7
  Kohei Shinohara authored Dec 09, 2024
  
  f88542e7
Dec 08, 2024
- Merge branch 'bundledocstrings' into 'master' · 0d57cf2a
  Ask Hjorth Larsen authored Dec 08, 2024
  0d57cf2a
Dec 05, 2024
- Fix overly long lines. · 0bd2fb1c
  Jakob Schiøtz authored Dec 05, 2024
  
  0bd2fb1c
- Add missing docstrings to BundleTrajectory. · 7d8d139d
  Jakob Schiøtz authored Dec 05, 2024
  
  7d8d139d
Dec 04, 2024
- Merge branch 'fixdoc-siesta' into 'master' · 493a39ee
  Ask Hjorth Larsen authored Dec 04, 2024
  493a39ee
- Update pseudo generator in siesta.rst · e56f96af
  Julio Gutierrez authored Dec 04, 2024
  
  e56f96af
Dec 03, 2024
- Additional fixes in the Siesta documentation · adab9c44
  Julio Gutierrez authored Dec 03, 2024
  adab9c44
- Merge branch 'fix-bundle-append' into 'master' · 6043a4b9
  Ask Hjorth Larsen authored Dec 03, 2024
  6043a4b9
Nov 29, 2024
- Added compatibitliy with pseudopotentials in psml format · 4f44a39c
  Julio Gutierrez authored Nov 29, 2024
  4f44a39c