Commits · calctroll · espeem / public / ase · GitLab

Feb 14, 2023
- New constraint. · 8f53ab47
  Mads Engelund authored Feb 14, 2023
  
  8f53ab47
Mar 31, 2021
- Merge branch 'master' into calctroll · a8c39f6f
  Mads Engelund authored Mar 31, 2021
  
  a8c39f6f
Mar 30, 2021
- Merge branch 'neb_interpolate_apply_constraint' into 'master' · 3a8b1ad4
  Ask Hjorth Larsen authored Mar 30, 2021
  3a8b1ad4
- Merge branch 'lammps-fix-879' into 'master' · 51160118
  Ask Hjorth Larsen authored Mar 30, 2021
  51160118
- DEV: lammpsrun.py to understand elements as well · 7c8e2883
  Tamas K. Stenczel authored Mar 30, 2021 and Ask Hjorth Larsen committed Mar 30, 2021
  7c8e2883
Mar 29, 2021
- Merge branch 'master' into 'master' · a35f115e
  Ask Hjorth Larsen authored Mar 29, 2021
  a35f115e
- TST changed to pytest.raises() for testing raising of a RuntimeError · 22e7247a
  Petr Grigorev authored Mar 29, 2021
  
  22e7247a
- Update vibrations.py · e876699a
  Owain Beynon authored Mar 29, 2021
  
  e876699a
Mar 28, 2021
- changed the default value of apply_constraint to None · 8c8c6c30
  Petr Grigorev authored Mar 28, 2021
  8c8c6c30
Mar 27, 2021
- Merge branch 'oplsdoc' into 'master' · 634f2261
  Ask Hjorth Larsen authored Mar 27, 2021
  634f2261
- Merge branch 'master' into 'master' · 47b12ca5
  Ask Hjorth Larsen authored Mar 27, 2021
  47b12ca5
- FIX: Fixed error while reading eigenvalues with `Cluster` type calculation (OpenMX) · 6029162f
  Shim JaeHwan authored Mar 27, 2021 and Ask Hjorth Larsen committed Mar 27, 2021
  
  6029162f
Mar 25, 2021
- Merge branch 'add_ce' into 'master' · f52f4ba9
  Ask Hjorth Larsen authored Mar 25, 2021
  f52f4ba9
- more pep8. · 45c577f2
  Michael Waters authored Mar 25, 2021
  
  45c577f2
- I separated the potentiotstat step scale into another function. I cannot... · 598c21bc
  Michael Waters authored Mar 25, 2021
  598c21bc
- Fix the typo. · 3dcd7842
  Michael Waters authored Mar 25, 2021
  
  3dcd7842
- I moved normalize and subtract projection outside of the class · 2cecc930
  Michael Waters authored Mar 25, 2021
  
  2cecc930
Mar 23, 2021
- Changes in ASE documentation of 'Setting up an OPLS force field calculation · 2f0d8041
  shreyas authored Mar 23, 2021
  
  2f0d8041
- Merge branch 'cp2k-restart-reader' into 'master' · 4d5a73cb
  Ask Hjorth Larsen authored Mar 23, 2021
  4d5a73cb
- restructured into smaller functions · 64d40401
  Patrick Melix authored Mar 23, 2021
  
  64d40401
Mar 22, 2021
- added test for images with FixAtoms constraint · f8929fdd
  Petr Grigorev authored Mar 22, 2021
  
  f8929fdd
- added apply_constraint keyword argument to interpolate() · 799faea0
  Petr Grigorev authored Mar 22, 2021
  
  799faea0
- Merge branch 'outcar_symbol_parsing' into 'master' · 45c8591c
  Ask Hjorth Larsen authored Mar 22, 2021
  45c8591c
- fix a few return signatures · bcbf1513
  Alexander Tygesen authored Mar 22, 2021
  
  bcbf1513
- test individual parsers are separate instances, and fix return typing signature · ec4bfe44
  Alexander Tygesen authored Mar 22, 2021
  
  ec4bfe44
- Parsers are created upon request, no need to have reset() · d0d07bd7
  Alexander Tygesen authored Mar 22, 2021
  
  d0d07bd7
Mar 20, 2021
- fix 'not in' for linter · 2aa9a63e
  Alexander Tygesen authored Mar 20, 2021
  
  2aa9a63e
- Add made-up error potcar: line, test ParseError raising · a33d67ef
  Alexander Tygesen authored Mar 20, 2021
  
  a33d67ef
- Add a non-PBE potcar header case · 7a57d46b
  Alexander Tygesen authored Mar 20, 2021
  
  7a57d46b
- more robust parsing of POTCAR: lines, account for H_AE case · 8cfa1e05
  Alexander Tygesen authored Mar 20, 2021
  
  8cfa1e05
Mar 19, 2021
- Merge branch 'fix-gaussian-docs' into 'master' · ce2b3fce
  Ask Hjorth Larsen authored Mar 19, 2021
  ce2b3fce
- DOC: Fix typo in read_gaussian_in docstring · ebb93191
  Laura Murgatroyd authored Mar 19, 2021
  ebb93191
- remove unused import · b68a76bd
  Alexander Tygesen authored Mar 19, 2021
  
  b68a76bd
- Make OUTCAR parse symbols from the POTCAR: line, see issue #881 · e1bcee69
  Alexander Tygesen authored Mar 19, 2021
  
  e1bcee69
Mar 18, 2021
- Merge branch 'bump-pytest-xdist-version' into 'master' · 5e85d35a
  Ask Hjorth Larsen authored Mar 18, 2021
  5e85d35a
- specify xdist==1.30.0 since older versions can crash the pipeline for some test failures · 8d130a39
  Ask Hjorth Larsen authored Mar 18, 2021
  
  8d130a39
- Merge branch 'master' into cp2k-restart-reader · b3017f89
  Patrick Melix authored Mar 18, 2021
  
  b3017f89
- Merge branch 'ioformat-parse-and-lammpsdump-fixes' into 'master' · f23197c8
  Ask Hjorth Larsen authored Mar 18, 2021
  f23197c8
- Remove wild print and add comments · d3142bef
  Ask Hjorth Larsen authored Mar 18, 2021
  
  d3142bef
- use DOTALL for magic regex matching · 7d683cd0
  Ask Hjorth Larsen authored Mar 18, 2021
  
  7d683cd0