Commits · 3.19.1 · Christopher Uduh Chukwujindu / ase · GitLab

Apr 03, 2020
- ASE version 3.19.1 · 0ef71ac5
  Ask Hjorth Larsen authored Apr 04, 2020
  
  View commits for tag 3.19.1 3.19.1
  
  0ef71ac5
- flake test · fb8b34d2
  Ask Hjorth Larsen authored Apr 04, 2020
  
  fb8b34d2
- switch the png format to 1B · 83fd21d1
  Ask Hjorth Larsen authored Mar 06, 2020
  
  83fd21d1
Dec 16, 2019
- ASE version 3.19.0 · fcdb47ce
  Ask Hjorth Larsen authored Dec 16, 2019
  
  View commits for tag 3.19.0 3.19.0
  
  fcdb47ce
- newrelease script: delete the build/ directory; create release from current branch, not master · 6d3c8f5c
  Ask Hjorth Larsen authored Dec 09, 2019
  
  6d3c8f5c
- big update of release notes · e32c3cf3
  Ask Hjorth Larsen authored Dec 15, 2019
  
  e32c3cf3
Dec 12, 2019
- Merge branch 'amber_read_coord_fix' into 'master' · 9fe18854
  Ask Hjorth Larsen authored Dec 12, 2019
  9fe18854
- Merge branch 'default-atoms-tags' into 'master' · 8ebf2c86
  Ask Hjorth Larsen authored Dec 12, 2019
  8ebf2c86
- Merge branch 'casedness-of-xc-in-siesta' into 'master' · 3c055106
  Ask Hjorth Larsen authored Dec 12, 2019
  3c055106
- case insensitive matching in SIESTA calculator · 7f5a15df
  Peter KOVAL authored Dec 12, 2019
  
  7f5a15df
- handle occupancies=None · 34340c8d
  Felix Tim Bölle authored Dec 12, 2019
  
  34340c8d
- python compatability · 9ae5d64b
  Felix Tim Bölle authored Dec 12, 2019
  
  9ae5d64b
- set atom tags only for partial occupancies · fb600dbc
  Felix Tim Bölle authored Dec 12, 2019
  
  fb600dbc
- Merge remote-tracking branch 'origin/master' into amber_read_coord_fix · 10710e50
  Nicholas Hine authored Dec 12, 2019
  
  10710e50
- Further changes to make flake8 happy · 1dbeec6e
  Nicholas Hine authored Dec 12, 2019
  
  1dbeec6e
- Coding conventions in amber.py · be223e45
  Nicholas Hine authored Dec 12, 2019
  
  be223e45
- Updates to reduce the "scrolliness" of the amber read_coords fix. · f83c6dcc
  Nicholas Hine authored Dec 12, 2019
  
  f83c6dcc
Dec 11, 2019
- Merge branch 'strict-formula' into 'master' · bbb1e669
  Ask Hjorth Larsen authored Dec 11, 2019
  bbb1e669
- Add test · 5e50cdf6
  Jens Jørgen Mortensen authored Dec 11, 2019
  
  5e50cdf6
- Add strict=False option to Formula and fix ase.db bug · e5824a60
  Jens Jørgen Mortensen authored Dec 11, 2019
  
  e5824a60
Dec 10, 2019
- Merge branch 'siesta-fix-version-regex' into 'master' · 050786b9
  Ask Hjorth Larsen authored Dec 10, 2019
  050786b9
- Merge branch 'atoms_init' into 'master' · 06e66534
  Ask Hjorth Larsen authored Dec 10, 2019
  06e66534
Dec 09, 2019
- use group to capture version info. Also, allow any whitespace rather than requiring whitespace · 1acb796f
  Ask Hjorth Larsen authored Dec 09, 2019
  
  1acb796f
- Merge branch 'aims_write_scaled' into 'master' · cba66b8e
  Ask Hjorth Larsen authored Dec 09, 2019
  cba66b8e
- aims | improve `io` test · bfa0d3ce
  Florian Knoop authored Dec 09, 2019
  
  bfa0d3ce
- aims | move read/write test to `fio` · 455befa8
  Florian Knoop authored Dec 09, 2019
  
  455befa8
- Merge branch 'aims_write_scaled' into 'master' · ea278f08
  Ask Hjorth Larsen authored Dec 09, 2019
  ea278f08
- atoms | unchange order of keyword arguments and add `velocities` at the very end · b967f993
  Florian Knoop authored Dec 09, 2019
  
  b967f993
- Merge branch 'fix-energy-demonnano' into 'master' · 18e421b1
  Ask Hjorth Larsen authored Dec 09, 2019
  18e421b1
- FIX: modified test for demonnano calculator · ea17779a
  evgeny authored Dec 09, 2019
  ea17779a
- test, Atoms | check instantiation of `Atoms` object · f9e8fce3
  Florian Knoop authored Dec 09, 2019
  
  f9e8fce3
- Atoms | raise `TypeError` when redundant information is given during instantiation · d7604bfa
  Florian Knoop authored Dec 09, 2019
  
  d7604bfa
- FIX: energy of Atoms objects has to be in eV, not Hartree · bbe6f345
  evgeny authored Dec 09, 2019
  
  bbe6f345
Dec 08, 2019
- Merge branch 'psi4_strings' into 'master' · 96db50cc
  Ask Hjorth Larsen authored Dec 08, 2019
  96db50cc
- Minor code style fixes to psi4 calculator · 67e92092
  Eric Hermes authored Dec 08, 2019 and Ask Hjorth Larsen committed Dec 08, 2019
  
  67e92092
Dec 06, 2019
- atoms | allow instantiation with `velocities` · b4ff6ed8
  Florian Knoop authored Dec 06, 2019
  
  b4ff6ed8
Dec 05, 2019
- Merge branch 'psi4_fix' into 'master' · 3d52c85c
  Eric Hermes authored Dec 05, 2019
  3d52c85c
- Psi4 fix · 3038a239
  Ben Comer authored Dec 05, 2019 and Eric Hermes committed Dec 05, 2019
  
  3038a239
- Merge branch 'fix-kpts2kpts' into 'master' · d110d12c
  Ask Hjorth Larsen authored Dec 05, 2019
  d110d12c
- Some style fixes · 21b8810d
  Morten Gjerding authored Dec 05, 2019
  
  21b8810d