Commits · master · Pooja Bhat / ase · GitLab

Jan 11, 2024
- Merge branch 'tests-use-new-config' into 'master' · 604bec69
  Ask Hjorth Larsen authored Jan 11, 2024
  604bec69
- rename to avoid name clash after merge · d22cf2d9
  Ask Hjorth Larsen authored Jan 11, 2024
  
  d22cf2d9
- use Config.read() to actually get the user binaries · f997715a
  Ask Hjorth Larsen authored Jan 11, 2024
  
  f997715a
- Merge branch 'master' into tests-use-new-config · 1bb84bdc
  Ask Hjorth Larsen authored Jan 11, 2024
  
  1bb84bdc
- Merge branch 'new-calculator-listing' into 'master' · 4015a069
  Ask Hjorth Larsen authored Jan 11, 2024
  4015a069
- flakes · f1625b18
  Ask Hjorth Larsen authored Jan 11, 2024
  
  f1625b18
- type fixes and minor refactor · 65afb0ae
  Ask Hjorth Larsen authored Jan 11, 2024
  
  65afb0ae
- Merge branch 'refactor-siesta' into 'master' · c2b0d679
  Ask Hjorth Larsen authored Jan 11, 2024
  c2b0d679
Jan 10, 2024
- remove the read_vca_synth_block method which is now unused · 555f7626
  Ask Hjorth Larsen authored Jan 10, 2024
  
  555f7626
- remove unused get_valence_charge() function · 395a54ba
  Ask Hjorth Larsen authored Jan 10, 2024
  
  395a54ba
- delete extremely questionable block of code · 06408b17
  Ask Hjorth Larsen authored Jan 10, 2024
  
  06408b17
- convert to classmethods so they can call each other · 48a9d78f
  Ask Hjorth Larsen authored Jan 10, 2024
  
  48a9d78f
- move functions to class as staticmethods · 8aeb805d
  Ask Hjorth Larsen authored Jan 10, 2024
  
  8aeb805d
- start moving standalone stuff to siesta io input module · def3c602
  Ask Hjorth Larsen authored Jan 10, 2024
  
  def3c602
- move out another method · e615ecb4
  Ask Hjorth Larsen authored Jan 10, 2024
  
  e615ecb4
- bubble up species() call · 51f84647
  Ask Hjorth Larsen authored Jan 10, 2024
  
  51f84647
- move species() implementation out of siesta class as standalone function · b4bc0b6c
  Ask Hjorth Larsen authored Jan 10, 2024
  
  b4bc0b6c
- split method into function · 68f94ed4
  Ask Hjorth Larsen authored Jan 10, 2024
  
  68f94ed4
- remove usage of "self" from _write_kpts · aa04256a
  Ask Hjorth Larsen authored Jan 10, 2024
  
  aa04256a
- Merge branch 'fix_dlp4_write' into 'master' · 7e6a2178
  Andrew Rosen authored Jan 10, 2024
  7e6a2178
- BUG: fix write with dlp4 for large atoms objects (10^9) · 81f874ff
  Harvey Devereux authored Jan 10, 2024 and Andrew Rosen committed Jan 10, 2024
  
  81f874ff
- Merge branch 'espresso_ph' into 'master' · 9845b0c6
  Andrew Rosen authored Jan 10, 2024
  9845b0c6
- Bug fixes and minor improvements on read_espresso_ph · 6fec5390
  Tom Demeyere authored Jan 10, 2024 and Andrew Rosen committed Jan 10, 2024
  
  6fec5390
- Merge branch 'versionnumber' into 'master' · 97ba564c
  Andrew Rosen authored Jan 10, 2024
  97ba564c
- Version number needs to be hardcoded, but check for consistency. · b0fc3eb0
  Jakob Schiøtz authored Jan 10, 2024 and Andrew Rosen committed Jan 10, 2024
  
  b0fc3eb0
Jan 09, 2024
- Merge branch 'test_fixes' into 'master' · 39ab677b
  Ask Hjorth Larsen authored Jan 09, 2024
  39ab677b
- flake8 · 31a38c54
  T.Demeyere authored Jan 09, 2024
  
  31a38c54
- :: instead of : · ce5fc059
  T.Demeyere authored Jan 09, 2024
  
  ce5fc059
- Merge branch 'master' into tests-use-new-config · b8648a0a
  Ask Hjorth Larsen authored Jan 09, 2024
  
  b8648a0a
- initial · e0e9eadc
  T.Demeyere authored Jan 09, 2024
  
  e0e9eadc
Jan 07, 2024
- Merge branch 'more-test-fixes' into 'master' · a6928582
  Ask Hjorth Larsen authored Jan 07, 2024
  a6928582
- Merge branch 'espresso_refactor' into 'master' · 362f43d8
  Ask Hjorth Larsen authored Jan 07, 2024
  362f43d8
- Merge branch 'deepmd-kit-logo-height' into 'master' · 6bc4865c
  Ask Hjorth Larsen authored Jan 07, 2024
  6bc4865c
- DOC: set height of DeePMD-kit logo to 75px · 38fc8075
  Jinzhe Zeng authored Jan 07, 2024 and Ask Hjorth Larsen committed Jan 07, 2024
  
  38fc8075
- Merge branch 'read-castep-header' into 'master' · b3193660
  Ask Hjorth Larsen authored Jan 07, 2024
  b3193660
- flake · b4221511
  Ask Hjorth Larsen authored Jan 07, 2024
  
  b4221511
- Merge branch 'deepmd-kit-logo' into 'master' · ea056c4d
  Andrew Rosen authored Jan 07, 2024
  ea056c4d
- DOC: add the logo of DeePMD-kit · b9650f63
  Jinzhe Zeng authored Jan 07, 2024 and Andrew Rosen committed Jan 07, 2024
  
  b9650f63
- disable failing elk test, not sure how to fix it. It seems to have been... · 9795379d
  Ask Hjorth Larsen authored Dec 20, 2023
  9795379d
- skip lammpslib tests if lammps python library not installed · 7e5bce11
  Ask Hjorth Larsen authored Jan 07, 2024
  
  7e5bce11