Commits · master · Germain Salvato Vallverdu / pyorca · GitLab

Nov 17, 2024
- add reading exceited states · 1e5fd3fb
  Germain Salvato Vallverdu authored Nov 17, 2024
  
  1e5fd3fb
May 05, 2021
- Add the OrcaScanCalculation to manage scan calculation, relaxed or not. Add a... · f9404527
  Germain Salvato Vallverdu authored May 05, 2021
  f9404527
Apr 30, 2021
- add test files for scan calculations · 33411a17
  Germain Salvato Vallverdu authored Apr 30, 2021
  
  33411a17
Apr 28, 2021
- add difference between Total energy and Final Energy · 5f6fcdc1
  Germain Salvato Vallverdu authored Apr 28, 2021
  
  5f6fcdc1
Apr 19, 2021
- update homo and lumo and write messages to precise that MO numbers start at 0 · b60d11c6
  Germain Salvato Vallverdu authored Apr 19, 2021
  
  b60d11c6
Apr 13, 2021
- update introduction and quickstart · d85b7740
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  d85b7740
- add coverage · 93549a1b
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  93549a1b
- update pymatgen imports because of pymatgen removed roots import after 2021.3.5 · 49e4c5aa
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  49e4c5aa
- update setup · f51b639c
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  f51b639c
- update test · ab326792
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  ab326792
- add autotest · d4dbb07d
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  d4dbb07d
- add setup · 03d52cbd
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  03d52cbd
- add requirements · d2673272
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  d2673272
- add sphinx docs · 761f2fa4
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  761f2fa4
- add tests and test files · ef9171e2
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  ef9171e2
- add module · a2b3c0e5
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  a2b3c0e5
- README · 6efc34dd
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  6efc34dd
- add gitignore · 8628cdfb
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  8628cdfb
- Upload New File · 52c7e64f
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  52c7e64f
- Update README.md · 925acd80
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  925acd80
- Upload New File · 62e1890d
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  62e1890d
- Add LICENSE · 6ad80091
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  6ad80091
- Initial commit · 6215953a
  Germain Salvato Vallverdu authored Apr 13, 2021
  
  6215953a