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Commits on Oct 10, 2023
- SHARC_MOLCAS.py: phase correction for NACs
  maisebastian
  committed
  2ce5ed0
Commits on Aug 28, 2023
- SHARC_COLUMBUS.py: Popen as text
  maisebastian
  committed
  22947b0
- SHARC_COLUMBUS.py: more //
  maisebastian
  committed
  20d992c
- SHARC_COLUMBUS.py: fixed not in bug
  maisebastian
  committed
  40ba21f
- trajana_nma.py: fixed printing
  maisebastian
  committed
  32e1c26
- SHARC_COLUMBUS.py: fixed integer division bug
  maisebastian
  committed
  45c34a3
Commits on Aug 25, 2023
- sharctraj_to_initconds.py: Made both options -S and -T available
  maisebastian
  committed
  9ec8de7
- Fixed broken merge of sharctraj_to_initconds.p
  maisebastian
  committed
  273739f
Commits on Aug 21, 2023
- amber_to_initconds.py: added error message
  maisebastian
  committed
  c74e6e4
- SHARC_RICC2.py: TODO added
  maisebastian
  committed
  c91fa05
- SHARC_ORCA.py: TODO added
  maisebastian
  committed
  b9ff852
Commits on Aug 7, 2023
- create_LVCparam.py: implemented new phase correction (DOI 10.1021/acs.jctc.9b00952)
  maisebastian
  committed
  0ff4d57
Commits on Jul 27, 2023
- SHARC_MOLCAS.py: fixed diabatic num gradients
  maisebastian
  committed
  9d47da8
- SHARC_RICC2.py: version detection and adaptations for TM 7.7
  maisebastian
  committed
  8808da2
- ORCA_freq.py: read fix
  maisebastian
  committed
  8dc099e
- SHARC_ORCA.py: formatting
  maisebastian
  committed
  cac5355
Commits on May 8, 2023
- Removed 'np.complex' in some places
  maisebastian
  committed
  27f52ae
Commits on May 3, 2023
- SHARC_COLUMBUS.py: fixed integer division
  maisebastian
  committed
  549e1d9
Commits on Apr 27, 2023
- setup_traj.py: fixed various problems from earlier merge
  maisebastian
  committed
  654d7aa
Commits on Apr 20, 2023
- state_selected.py: fixed but in progress bar
  maisebastian
  committed
  49b7c22
- wigner.py: fixed but in progress bar
  maisebastian
  committed
  3130b52
- Python files: updated version and versiondate
  maisebastian
  committed
  3c935bf
- adapted setup_orca_opt.py to ORCA 5
  maisebastian
  committed
  1ad2efc
- SHARC_ORCA.py: bug fix
  maisebastian
  committed
  f421a00
- SHARC_ORCA.py: fixed compatibility with ORCA 5
  maisebastian
  committed
  654d371
Commits on Apr 19, 2023
- diagnostics.py: Fixed bug with restarted trajectories
  maisebastian
  committed
  48ca398
Commits on Apr 17, 2023
- SHARC_ORCA.py: updated
  maisebastian
  committed
  7af1763
- SHARC_GAUSSIAN.py: fixed bug occurring if no singlet states
  maisebastian
  committed
  3572bb9
Commits on Apr 13, 2023
- SHARC_MOLCAS.py
  maisebastian
  committed
  81d9bfa
Commits on Apr 12, 2023
- Updated Copyright date
  maisebastian
  committed
  ce9270b
- Fixes for PySHARC main routine, compatibilities for PySHARC, memory leak for PySHARC, installing PySHARC, output formatting
  maisebastian
  committed
  0c449a4
Commits on Mar 9, 2023
- Some more changes from python2 to python3
  schnarc
  committed
  5729611
Commits on Mar 8, 2023
- Changed interface.h pysharc_QMout.c and interface.f90 to account for soc_scaling directives entered by Yinan
  schnarc
  committed
  0278bc4
- Changes of deltaV to delV and pysharc python 3
  schnarc
  committed
  3ddba62
Commits on Feb 13, 2023
- Initial commit
  schnarc
  committed
  142c2ba

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Commits on Feb 13, 2023