Commits · master · ORCA / orca-helpers

14 Jan, 2022 2 commits
- Merge branch 'spiller.kofo-master-patch-03077' into 'master' · 23fa0c2e
  n.spiller authored Jan 14, 2022
```
Update orca_helpers/gbw_files/create_cube/README.md

See merge request !7
```
  23fa0c2e
- Update orca_helpers/gbw_files/create_cube/README.md · 156cbc61
  n.spiller authored Jan 14, 2022
  
  156cbc61
25 Nov, 2021 5 commits
- Merge branch 'master' of https://gitlab.gwdg.de/orca-helpers/orca-helpers · 8cbb3e4c
  bfloese authored Nov 25, 2021
  
  8cbb3e4c
- added new pdbman gif · b26a6b66
  bfloese authored Nov 25, 2021
  
  b26a6b66
- Update orca_helpers/pdb_files/pdbman/README.md · 5de40dcc
  bfloese authored Nov 25, 2021
  
  5de40dcc
- changed README locally · 4e8c49ca
  bfloese authored Nov 25, 2021
  
  4e8c49ca
- updated pdbman · 3d0a839a
  bfloese authored Nov 25, 2021
  
  3d0a839a
25 Oct, 2021 4 commits
- updated pdbman README and added mac binary · 4fc7e902
  bfloese authored Oct 25, 2021
  
  4fc7e902
- added mac-intel binary for pdbman · 52b211ca
  bfloese authored Oct 25, 2021
  
  52b211ca
- pdbman README update · d1c0004e
  bfloese authored Oct 25, 2021
  
  d1c0004e
- update to pdbman · 564681ed
  bfloese authored Oct 25, 2021
  
  564681ed
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 3 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