Commits · master · ORCA / orca-helpers

19 Oct, 2021 1 commit
- added printing of ASCII residues · a687cb96
  bfloese authored Oct 19, 2021
  
  a687cb96
18 Oct, 2021 3 commits
- added pdbman docs and bin · b86cfc2b
  bfloese authored Oct 18, 2021
  
  b86cfc2b
- Merge branch 'master' of https://gitlab.gwdg.de/orca-helpers/orca-helpers · 664b8cda
  bfloese authored Oct 18, 2021
  
  664b8cda
- new feature for pdbman · dde47894
  bfloese authored Oct 18, 2021
  
  dde47894
11 Oct, 2021 1 commit
- Update README.md · b76ad380
  bfloese authored Oct 11, 2021
  
  b76ad380
15 Sep, 2021 5 commits
- added example outputs for sebastians scripts · fcdec086
  bfloese authored Sep 15, 2021
  
  fcdec086
- few MD bugfixes · b3ac50e4
  bfloese authored Sep 15, 2021
  
  b3ac50e4
- change front MD · ba3f9a5b
  bfloese authored Sep 15, 2021
  
  ba3f9a5b
- added Sebastians recent scripts · 45fc12b5
  bfloese authored Sep 15, 2021
  
  45fc12b5
- Update README.md · 3a4b0e51
  bfloese authored Sep 15, 2021
  
  3a4b0e51
13 Jul, 2021 1 commit
- Merge branch 'loew_active_orbs' into 'master' · 34275184
  n.spiller authored Jul 13, 2021
```
Loew active orbs

See merge request !6
```
  34275184
09 Jul, 2021 1 commit
- let user supply active orbital range · 617a68cf
  Nico Spiller authored Jul 09, 2021
  
  617a68cf
08 Jul, 2021 3 commits
- Merge branch 'master' of https://gitlab.gwdg.de/orca-helpers/orca-helpers · 6a97ec60
  Nico Spiller authored Jul 08, 2021
  
  6a97ec60
- addded suggest for active space option · 457e97b6
  Nico Spiller authored Jul 08, 2021
  
  457e97b6
- fixed only occupied default · bbbc06e7
  Nico Spiller authored Jul 08, 2021
  
  bbbc06e7
07 Jul, 2021 5 commits
- included options for cintributing · af96db80
  n.spiller authored Jul 07, 2021
  
  af96db80
- updated example picture · a20e5a03
  Nico Spiller authored Jul 07, 2021
  
  a20e5a03
- bugfix: contribution from last orbitals no longer messed up · fcfa52ee
  Nico Spiller authored Jul 07, 2021
  
  fcfa52ee
- typo in readme · d1debc98
  Nico Spiller authored Jul 07, 2021
  
  d1debc98
- Bugfix: last orbital row was not parsed correctly · 13a76d11
  Nico Spiller authored Jul 07, 2021
  
  13a76d11
05 Jul, 2021 2 commits
- typo · 6c96bb27
  n.spiller authored Jul 05, 2021
  
  6c96bb27
- Ingos LED analysis · 52694260
  Nico Spiller authored Jul 05, 2021
  
  52694260
10 Jun, 2021 1 commit
- improved pdbman error handling and command line parsing · c638ec56
  bfloese authored Jun 10, 2021
  
  c638ec56
27 May, 2021 1 commit
- updated pdbman README again · a58c79e7
  bfloese authored May 27, 2021
  
  a58c79e7
26 May, 2021 2 commits
- updated pdbman README · c4b0dc5d
  bfloese authored May 26, 2021
  
  c4b0dc5d
- added support for residues with serial number >9999 · 9b953a3b
  bfloese authored May 26, 2021
  
  9b953a3b
21 May, 2021 4 commits
- fixed typo in README · 3daa7d27
  bfloese authored May 21, 2021
  
  3daa7d27
- updated pdbman to 0.4 (again) · 691f75a9
  bfloese authored May 21, 2021
  
  691f75a9
- Merge branch 'master' of https://gitlab.gwdg.de/orca-helpers/orca-helpers · f3eed9f5
  bfloese authored May 21, 2021
  
  f3eed9f5
- updated pdbman to 0.4 · d6831ecb
  bfloese authored May 21, 2021
  
  d6831ecb
17 May, 2021 1 commit
- added TOC to readme · 6788b610
  bfloese authored May 17, 2021
  
  6788b610
14 May, 2021 1 commit
- Update print_final_energy.py · dc5b6038
  n.spiller authored May 14, 2021
  
  dc5b6038
29 Apr, 2021 4 commits
- update readme · f69dc189
  bfloese authored Apr 29, 2021
  
  f69dc189
- Merge branch 'cube_list_support' into 'master' · ee7ce27c
  n.spiller authored Apr 29, 2021
```
Cube list support

See merge request spiller.kofo/orca_helpers!5
```
  ee7ce27c
- Merge branch 'master' into 'cube_list_support' · 9d379008
  bfloese authored Apr 29, 2021
```
# Conflicts:
#   orca_helpers/output_files/loewdin_plotter/plotLoewdin.py
```
  9d379008
- added support for ranges of numbers and some error handling · 6469a1c2
  bfloese authored Apr 29, 2021
  
  6469a1c2
27 Apr, 2021 2 commits
- print in place · 653ebc25
  bfloese authored Apr 27, 2021
  
  653ebc25
- added sample error handling in line 256 · ce227513
  bfloese authored Apr 27, 2021
  
  ce227513
26 Apr, 2021 2 commits
- Merge branch 'master' of https://gitlab.gwdg.de/spiller.kofo/orca_helpers · 0a134eb6
  Nico Spiller authored Apr 26, 2021
  
  0a134eb6
- error handling for invalid atom names · dc24325c
  Nico Spiller authored Apr 26, 2021
  
  dc24325c