Commits · master · Wen Yan / ase · GitLab

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
- Merge branch 'OpenMX.magmom_fix' into 'master' · 5e1e892f
  Andrew Rosen authored Feb 15, 2024
  5e1e892f
- #1436 OpenMX Spin input write: Preserve the sign of magnetic moments in the collinear spin case. · b67ab9d9
  Hongkee Yoon authored Feb 15, 2024 and Andrew Rosen committed Feb 15, 2024
  
  b67ab9d9
- Merge branch 'fix-trajectory-world-sum' into 'master' · e02ac63f
  Andrew Rosen authored Feb 15, 2024
  e02ac63f
- Fix trajectory MPI deadlock · 0a19205a
  Ask Hjorth Larsen authored Feb 15, 2024 and Andrew Rosen committed Feb 15, 2024
  
  0a19205a
- Merge branch 'VASP_convergence' into 'master' · b1ccd60c
  Andrew Rosen authored Feb 15, 2024
  b1ccd60c
- Check SCF convergence in vasp.py using explicit VASP6 messages if present · 0682094d
  Noam Bernstein authored Feb 15, 2024 and Andrew Rosen committed Feb 15, 2024
  
  0682094d
- Merge branch 'additional_cards' into 'master' · 5fc776ee
  Andrew Rosen authored Feb 15, 2024
  5fc776ee
- ENH: additional cards for Espresso write input · efadfdc9
  Tom Demeyere authored Feb 15, 2024 and Andrew Rosen committed Feb 15, 2024
  
  efadfdc9
Feb 12, 2024
- Merge branch 'fix-parallel-deadlock-in-vasp-outcar-parsers' into 'master' · d255dbe1
  Andrew Rosen authored Feb 12, 2024
  d255dbe1
- Read CONTCAR/POSCAR with parallel=False in vasp_outcar_parsers.py to avoid parallel deadlock. · 57f1a4b3
  Axel Forslund authored Feb 12, 2024
  
  57f1a4b3
Feb 10, 2024
- Merge branch 'phonon_database' into 'master' · 7fb4f61a
  Andrew Rosen authored Feb 10, 2024
  7fb4f61a
- Make read_espresso_ph database friendly · 408e7467
  Tom Demeyere authored Feb 10, 2024 and Andrew Rosen committed Feb 10, 2024
  
  408e7467
Feb 09, 2024
- Merge branch 'filepaths' into 'master' · dbe9c7d8
  Andrew Rosen authored Feb 09, 2024
  dbe9c7d8
- Use relative paths as-needed in `BaseProfile` · f95e0ff6
  Andrew Rosen authored Feb 09, 2024
  
  f95e0ff6
Feb 08, 2024
- Merge branch 'torhaugl-master-patch-02079' into 'master' · 2e3bd2e8
  Andrew Rosen authored Feb 08, 2024
  2e3bd2e8
- Fix Poor2rich/rich2poor permutation · 729a4e52
  Tor Strømsem Haugland authored Feb 08, 2024 and Andrew Rosen committed Feb 08, 2024
  
  729a4e52
Feb 07, 2024
- Merge branch 'dirfix' into 'master' · 6f270f38
  Andrew Rosen authored Feb 07, 2024
  6f270f38
- Ensure adherence to `directory` for I/O operations with `GenericFileIOCalculator` · b83036a6
  Andrew Rosen authored Feb 07, 2024
  
  b83036a6
- Merge branch 'fileio-rules' into 'master' · 8cd682d9
  Ask Hjorth Larsen authored Feb 07, 2024
  8cd682d9
Feb 06, 2024
- flake · 256dcb18
  Ask Hjorth Larsen authored Feb 06, 2024
  
  256dcb18
- fileio rules for mopac. Also, prevent mopac from writing stdout to /our/... · bcfb502e
  Ask Hjorth Larsen authored Feb 06, 2024
  bcfb502e
- docstring · 12ef090c
  Ask Hjorth Larsen authored Feb 06, 2024
  
  12ef090c
- Merge branch 'accelerate-emt' into 'master' · 10d3da5a
  Ask Hjorth Larsen authored Feb 06, 2024
  10d3da5a
- cleanup and consistency · 85e95457
  Ask Hjorth Larsen authored Feb 06, 2024
  
  85e95457
- add file io rules to elk · 46fbe3d7
  Ask Hjorth Larsen authored Feb 06, 2024
  
  46fbe3d7
- move the imports on top · 0bb70006
  Ask Hjorth Larsen authored Feb 06, 2024
  
  0bb70006
- add fileio rules to Dftb · e28fc7af
  Ask Hjorth Larsen authored Feb 06, 2024
  
  e28fc7af
- specify fileio rules on Siesta · 35927ce4
  Ask Hjorth Larsen authored Feb 06, 2024
  
  35927ce4
- add a way to call subprocess non-blockingly so socketio can use the profile directly · 412ecc26
  Ask Hjorth Larsen authored Feb 06, 2024
  
  412ecc26
- add FileIORules class which allows calculator to statically specify how... · c6816457
  Ask Hjorth Larsen authored Feb 06, 2024
  c6816457
- Extend docstring and comments in `_calc_cutoff` · 906c102e
  Yuji Ikeda authored Feb 06, 2024
  
  906c102e
Feb 05, 2024
- get rid of temporary copy of ArgvProfile class · e5388c0d
  Ask Hjorth Larsen authored Feb 05, 2024
  
  e5388c0d
- Merge branch 'nl-self-interaction-bothways' into 'master' · a4acc94b
  Andrew Rosen authored Feb 05, 2024
  a4acc94b
- Fix bugs in `PrimitiveNeighborList` when used with `bothways=True` and either... · c05269df
  Yuji Ikeda authored Feb 05, 2024 and Andrew Rosen committed Feb 05, 2024
  c05269df
Feb 04, 2024
- Merge branch 'fixcm-group' into 'master' · a47694ac
  Andrew Rosen authored Feb 04, 2024
  a47694ac