Commits · master · Anup Kumar / ase · GitLab

Feb 29, 2024
- modified more but still not wokring. · f66c9073
  Anup Kumar authored Feb 28, 2024
  
  f66c9073
Feb 28, 2024
- Edited the file to have more details regarding newtonnet and mace inputs. It is still not done. · 6ea73916
  Anup Kumar authored Feb 27, 2024
  
  6ea73916
Feb 23, 2024
- Adding some tests for molecular ts · 9bf84f02
  Anup Kumar authored Feb 23, 2024
  
  9bf84f02
Feb 22, 2024
- Merge branch 'espresso_any_binary' into 'master' · 2cd264ea
  Andrew Rosen authored Feb 22, 2024
  2cd264ea
- ENH: Espresso: write_fortran_namelist does not take "pw" as default binary · 21eb7f88
  Tom Demeyere authored Feb 22, 2024 and Andrew Rosen committed Feb 22, 2024
  
  21eb7f88
Feb 21, 2024
- Merge branch 'scipy-deprecation-fix' into 'master' · 98b367ed
  Ask Hjorth Larsen authored Feb 21, 2024
  98b367ed
- bump scipy to 1.6.0 · 9106545a
  Ask Hjorth Larsen authored Feb 21, 2024
  
  9106545a
- fix deprecation warning as scipy.integrate.cumtrapz was renamed to cumulative_trapezoid · a64b041b
  Ask Hjorth Larsen authored Feb 21, 2024
  
  a64b041b
- Merge branch 'siesta-ci-enable-bs' into 'master' · 727481bb
  Ask Hjorth Larsen authored Feb 21, 2024
  727481bb
- Merge branch 'remove-old-siesta_3_2' into 'master' · d255fdc3
  Ask Hjorth Larsen authored Feb 21, 2024
  d255fdc3
- enable as many siesta tests as possible in lite · 0fa6d6c8
  Ask Hjorth Larsen authored Feb 21, 2024
  
  0fa6d6c8
- tag siesta band structure test for lite job · 1afe1ad4
  Ask Hjorth Larsen authored Feb 21, 2024
  
  1afe1ad4
- remove similarly historical BaseSiesta as well · a48e5468
  Ask Hjorth Larsen authored Feb 21, 2024
  
  a48e5468
- Siesta 3.2 class has been deprecated for incredible amounts of time and... · 903a98bb
  Ask Hjorth Larsen authored Feb 21, 2024
  903a98bb
- Merge branch 'remove-fluff' into 'master' · ba5de24f
  Ask Hjorth Larsen authored Feb 21, 2024
  ba5de24f
- Merge branch 'remove-fortranfile-stuff' into 'master' · f69ad025
  Ask Hjorth Larsen authored Feb 21, 2024
  f69ad025
- do not check spins either · 20204c56
  Ask Hjorth Larsen authored Feb 21, 2024
  
  20204c56
- do not restrict basis names · 8d183bb7
  Ask Hjorth Larsen authored Feb 21, 2024
  
  8d183bb7
- refrain from reading pseudodensity · 1fba35d9
  Ask Hjorth Larsen authored Feb 21, 2024
  
  1fba35d9
- remove now-unused fortranfile module · e2769893
  Ask Hjorth Larsen authored Feb 21, 2024
  
  e2769893
- siesta: remove legacy read_rho function which is the last of the import_functions · 9319b642
  Ask Hjorth Larsen authored Feb 21, 2024
  
  9319b642
- siesta: remove legacy read PLD functionality · ed8758c8
  Ask Hjorth Larsen authored Feb 21, 2024
  
  ed8758c8
- siesta: remove legacy read wfsx function · 2bc9500d
  Ask Hjorth Larsen authored Feb 21, 2024
  
  2bc9500d
- siesta: remove legacy read DIM · 713d16a8
  Ask Hjorth Larsen authored Feb 21, 2024
  
  713d16a8
- Merge branch 'siesta5' into 'master' · 3097c574
  Ask Hjorth Larsen authored Feb 21, 2024
  3097c574
- fix default directory · a4b0939d
  Ask Hjorth Larsen authored Feb 21, 2024
  
  a4b0939d
- let us just delete the method after all; it was never called in CI before... · a28a34fd
  Ask Hjorth Larsen authored Feb 21, 2024
  a28a34fd
- let us not read hsx results. The user can do this manually if need be. · acde1063
  Ask Hjorth Larsen authored Feb 21, 2024
  
  acde1063
- avoid crashing when given a directory · c0684697
  Ask Hjorth Larsen authored Feb 21, 2024
  
  c0684697
Feb 18, 2024
- Merge branch 'file-io-calculator-binary' into 'master' · bdd046c2
  Ask Hjorth Larsen authored Feb 18, 2024
  bdd046c2
- Fix `calculators` pipeline to be re-available · 9f0d504f
  Yuji Ikeda authored Feb 18, 2024
  
  9f0d504f
- Fix `command` to `binary` · 704f4dea
  Yuji Ikeda authored Feb 18, 2024
  
  704f4dea
Feb 17, 2024
- Merge branch 'Siesta_BSC' into 'master' · baa10161
  Ask Hjorth Larsen authored Feb 17, 2024
  baa10161
- Merge branch 'fix-gro-column' into 'master' · f44b9041
  Ask Hjorth Larsen authored Feb 17, 2024
  f44b9041
- ase/ase: Issue 933, ase/ase#933 · 8af78092
  Wen Yan authored Feb 17, 2024 and Ask Hjorth Larsen committed Feb 17, 2024
  
  8af78092
Feb 15, 2024
- Lint fix · b3156921
  Andrew Rosen authored Feb 15, 2024
  
  b3156921
- Lint fix · 2d4bacca
  Andrew Rosen authored Feb 15, 2024
  
  2d4bacca
- Lint fix · 7742ef70
  Andrew Rosen authored Feb 15, 2024
  
  7742ef70
- Merge branch 'onetep_fix' into 'master' · 456d59b3
  Andrew Rosen authored Feb 15, 2024
  456d59b3
- BUG: ONETEP pseudopotential guess finds too many entries · 0c155271
  Tom Demeyere authored Feb 15, 2024 and Andrew Rosen committed Feb 15, 2024
  
  0c155271