Commits · master · Tor Strømsem Haugland / ase · GitLab

Feb 06, 2024
- Merge branch 'accelerate-emt' into 'master' · 10d3da5a
  Ask Hjorth Larsen authored Feb 06, 2024
  10d3da5a
- Extend docstring and comments in `_calc_cutoff` · 906c102e
  Yuji Ikeda authored Feb 06, 2024
  
  906c102e
Feb 05, 2024
- Merge branch 'nl-self-interaction-bothways' into 'master' · a4acc94b
  Andrew Rosen authored Feb 05, 2024
  a4acc94b
- Fix bugs in `PrimitiveNeighborList` when used with `bothways=True` and either... · c05269df
  Yuji Ikeda authored Feb 05, 2024 and Andrew Rosen committed Feb 05, 2024
  c05269df
Feb 04, 2024
- Merge branch 'fixcm-group' into 'master' · a47694ac
  Andrew Rosen authored Feb 04, 2024
  a47694ac
- Added a constraint `FixSubsetCom` to fix the center of mass of a subset · 687fd7d9
  Yuji Ikeda authored Feb 04, 2024 and Andrew Rosen committed Feb 04, 2024
  
  687fd7d9
- Merge branch 'axefor-master-patch-81958' into 'master' · 1ab16d99
  Andrew Rosen authored Feb 04, 2024
  1ab16d99
- delete the check isinstance(calc, BaseCalculator) in the Mixer class · fbf4f6bb
  Axel Forslund authored Feb 04, 2024 and Andrew Rosen committed Feb 04, 2024
  
  fbf4f6bb
- Merge branch 'dftb-input-parameters' into 'master' · f9f8c282
  Andrew Rosen authored Feb 04, 2024
  f9f8c282
- change input file writing in DFTB calculator · 5eda7bd8
  Zeyuan Tang authored Feb 04, 2024 and Andrew Rosen committed Feb 04, 2024
  
  5eda7bd8
Feb 02, 2024
- Merge branch 'mlab_x11forward_fixed' into 'master' · 7fbfaad6
  Andrew Rosen authored Feb 02, 2024
  7fbfaad6
- Fix for ase.visualize.mlab Visualization Issues over SSH with X11 Forwarding · d10881db
  Yohan LEE authored Feb 02, 2024 and Andrew Rosen committed Feb 02, 2024
  
  d10881db
- Merge branch 'phase-diagram-1d-fix' into 'master' · 431393ac
  Andrew Rosen authored Feb 02, 2024
  431393ac
- Merge branch 'tgmaxson-master-patch-6dff' into 'master' · 048df752
  Andrew Rosen authored Feb 02, 2024
  048df752
- Add cohesive energies to ASE · c51d6310
  Tristan Maxson authored Feb 02, 2024
  
  c51d6310
- Fix PhaseDiagram special case: single species · 4e37b20e
  Jens Jørgen Mortensen authored Feb 02, 2024
  
  4e37b20e
Feb 01, 2024
- Merge branch 'add-matscipy-to-ase-ecosystem' into 'master' · bf74efbb
  Andrew Rosen authored Feb 01, 2024
  bf74efbb
- DOC: add matscipy to ecosystem.rst · 5dda6691
  Thomas Reichenbach authored Feb 01, 2024
  
  5dda6691
Jan 30, 2024
- Update `releasenotes.rst` · dccc9bce
  Yuji Ikeda authored Jan 30, 2024
  
  dccc9bce
- Improve symbol consistency with ASAP · ec6bbed6
  Yuji Ikeda authored Jan 30, 2024
  
  ec6bbed6
- Modify docstring and add theory documentation · f269a403
  Yuji Ikeda authored Jan 30, 2024
  
  f269a403
- Combine loops · 0b0139c6
  Yuji Ikeda authored Jan 29, 2024
  
  0b0139c6
- Remove `main` · 15670a25
  Yuji Ikeda authored Jan 29, 2024
  
  15670a25
- Adjust signs for stress and add comments · 3d855f1e
  Yuji Ikeda authored Jan 29, 2024
  
  3d855f1e
- Factor out `_calc_rc` · 3c9e7127
  Yuji Ikeda authored Jan 29, 2024
  
  3c9e7127
- Add more comments · b347a402
  Yuji Ikeda authored Jan 29, 2024
  
  b347a402
- Use more NumPy view to accelerate · 2ca269f4
  Yuji Ikeda authored Jan 29, 2024
  
  2ca269f4
Jan 29, 2024
- Merge branch 'fk_default_mr_discription' into 'master' · c36115a2
  Andrew Rosen authored Jan 29, 2024
  c36115a2
- DOC: MR template update · 04d702dd
  Florian Knoop authored Jan 29, 2024 and Andrew Rosen committed Jan 29, 2024
  
  04d702dd
- Merge branch 'gallery_example_povray_with_bonds' into 'master' · 4118ac28
  Andrew Rosen authored Jan 29, 2024
  4118ac28
- Gallery example tuning povray with bonds · 105db37e
  Michael Waters authored Jan 29, 2024 and Andrew Rosen committed Jan 29, 2024
  
  105db37e
- Replace np.sum with np.add.reduce to accelerate · 3e89b303
  Yuji Ikeda authored Jan 29, 2024
  
  3e89b303
- Store parameters in dict of ndarray to accelerate · 163f4ccc
  Yuji Ikeda authored Jan 29, 2024
  163f4ccc
- Refactor using NumPy to accelerate · db4b816b
  Yuji Ikeda authored Jan 28, 2024
  
  db4b816b
- Modify to always store stress when available · 842a824e
  Yuji Ikeda authored Jan 29, 2024
  
  842a824e
Jan 28, 2024
- Rename `ksi` to `chi` to be consistent with ASAP · 8cd5ad6d
  Yuji Ikeda authored Jan 27, 2024
  8cd5ad6d
- Factor out calculations of `gamma1` and `gamma2` · 81e7cf0f
  Yuji Ikeda authored Jan 13, 2024
  
  81e7cf0f
Jan 26, 2024
- Refactor `EMT.initialize()` · b6048530
  Yuji Ikeda authored Jan 13, 2024
  
  b6048530
Jan 24, 2024
- Merge branch 'vibrations-update' into 'master' · 826acc31
  Andrew Rosen authored Jan 24, 2024
  826acc31
- ENH: Vibrations Doc Update · 8e500703
  Patrick Melix authored Jan 24, 2024 and Andrew Rosen committed Jan 24, 2024
  
  8e500703