Commits · 3.19.2 · paptigshiyf / ase · GitLab

Jul 22, 2020
- ASE version 3.19.2 · 6a259ccc
  Ask Hjorth Larsen authored Jul 22, 2020
  
  View commits for tag 3.19.2 3.19.2
  
  6a259ccc
- hack to make sure matplotlib uses agg whenever we use it · 2bffbec6
  Ask Hjorth Larsen authored Jul 22, 2020
  
  2bffbec6
- grrr · 7cfd55ff
  Ask Hjorth Larsen authored Jul 22, 2020
  
  7cfd55ff
- install missing dependency · 56afcccc
  Ask Hjorth Larsen authored Jul 22, 2020
  
  56afcccc
- avoid "warn" keyword with matplotlib.use() since it does not exist anymore · d766860a
  Ask Hjorth Larsen authored Jul 22, 2020
  
  d766860a
- silence deprecation warnings so tests can grudgingly pass for the release · 73cef0a2
  Ask Hjorth Larsen authored Jul 22, 2020
  
  73cef0a2
- Merge branch 'fix-png-error' into 'master' · f1b1a6b8
  Ask Hjorth Larsen authored Jul 20, 2020
  f1b1a6b8
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