Commits · master · Alexander.Zech / CCJob

Mar 12, 2020
- bugfix: remove typos · 51ad7a62
  Alexander.Zech authored 5 years ago
  
  51ad7a62
- simplify smart submit/run · 06b8d0f8
  Alexander.Zech authored 5 years ago
  
  06b8d0f8
- add template for geometry optimization · 30cb8c3b
  Alexander.Zech authored 5 years ago
  
  30cb8c3b
- rework Job class, introduce queue object · 0c975a03
  Alexander.Zech authored 5 years ago
  
  0c975a03
Jun 28, 2019
- Add simple ALMO templates · a1c627df
  Alexander.Zech authored 5 years ago
  
  a1c627df
Jun 13, 2019
- Merge branch 'master' of gitlab.unige.ch:Alexander.Zech/CCJob · b58e869d
  Alexander.Zech authored 5 years ago
  
  b58e869d
- Extend custom options to use flags · 6f2029e5
  Alexander.Zech authored 5 years ago
  
  6f2029e5
- Merge branch 'porcodio' into 'master' · f46c599c
  Alexander.Zech authored 5 years ago
  f46c599c
- Add more general freeze and thaw function · c21a595b
  Niccolo.Ricardi authored 5 years ago and Alexander.Zech committed 5 years ago
  
  c21a595b
Jun 07, 2019
- fixed indentation error · 29c95594
  Alexander.Zech authored 5 years ago
  
  29c95594
- added alternative way to parse number of basis functions · 3990adc7
  Alexander.Zech authored 5 years ago
  
  3990adc7
- fixed another keyerror of Parser · 17a3b532
  Alexander.Zech authored 5 years ago
  
  17a3b532
- fixed keyerror of Parser · 289aec40
  Alexander.Zech authored 5 years ago
  
  289aec40
- fixed filename error · 14518868
  Alexander.Zech authored 5 years ago
  
  14518868
Jun 06, 2019
- fixed old syntax and made function independent of CCParser · a5f87b1f
  Alexander.Zech authored 6 years ago
  
  a5f87b1f
Jun 04, 2019
- append finishing notification to sapt0 output (again) · da15a683
  Alexander.Zech authored 6 years ago
  
  da15a683
- append finishing notification to sapt0 output · ed896e87
  Alexander.Zech authored 6 years ago
  
  ed896e87
May 22, 2019
- fixed issue with wrong parameters for B import · 67b820fd
  Alexander.Zech authored 6 years ago
  
  67b820fd
Jan 30, 2019
- * removed rhoB_basis option from all emb. templates · 15897138
  Alexander.Zech authored 6 years ago
  
  15897138
Nov 21, 2018
- little correction to initial print · 4870dedf
  Alexander.Zech authored 6 years ago
  
  4870dedf
- removed bug: jobname not updated through cycles · 884a006f
  Alexander.Zech authored 6 years ago
  
  884a006f
- removed typo in sapt template · 75f24c11
  Alexander.Zech authored 6 years ago
  
  75f24c11
- reduced print of 'find_elconfig' · 1d87532d
  Alexander.Zech authored 6 years ago
  
  1d87532d
- added new SAPT0 template · 94882bd0
  Alexander.Zech authored 6 years ago
  
  94882bd0
Nov 20, 2018
- removed typo · 8f85e09e
  Alexander.Zech authored 6 years ago
  
  8f85e09e
- removed bug where read_eleconfig would result in an error · 67d8f088
  Alexander.Zech authored 6 years ago
  
  67d8f088
- Little changes · cf1fd5c3
  Alexander.Zech authored 6 years ago
  
  cf1fd5c3
- added new Template · 1ffed61c
  Alexander.Zech authored 6 years ago
  
  1ffed61c
Nov 19, 2018
- * added FDET scripts · f8fe1fc0
  Alexander.Zech authored 6 years ago
  f8fe1fc0
- * equipped CCJob functions with silent options · 743f2b7e
  Alexander.Zech authored 6 years ago
  
  743f2b7e
- added X_C templates for ADC · 1da7bfd8
  Alexander.Zech authored 6 years ago
  
  1da7bfd8
Nov 15, 2018
- added FDE-HF template with separate XC · bf901b27
  Alexander.Zech authored 6 years ago
  
  bf901b27
Nov 13, 2018
- added gitignore · f6d3248f
  Alexander.Zech authored 6 years ago
  
  f6d3248f
- * improved Input constructor · 9fdbd33c
  Alexander.Zech authored 6 years ago
  
  9fdbd33c
- * added new templates for prepol calcs · a05bfd5f
  Alexander.Zech authored 6 years ago
  
  a05bfd5f
Nov 09, 2018
- added another ADC template · 077729d9
  Alexander.Zech authored 6 years ago
  
  077729d9
- initial commit · 7da5c12d
  Alexander.Zech authored 6 years ago
  
  7da5c12d