From 43b0b6e785b351ef5f0d52826674d07adacc86ef Mon Sep 17 00:00:00 2001 From: Ravindra Shinde Date: Tue, 22 Aug 2023 13:13:37 +0200 Subject: [PATCH] Updating the doc entry for MOTYPE The documentation entry for the option --motype has been updated. --- src/trexio_tools/trexio_run.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/trexio_tools/trexio_run.py b/src/trexio_tools/trexio_run.py index a18e7cc..3db6370 100755 --- a/src/trexio_tools/trexio_run.py +++ b/src/trexio_tools/trexio_run.py @@ -20,7 +20,7 @@ -j, --json=TREX_JSON_FILE TREX configuration file (in JSON format). -w, --overwrite=OVERWRITE Overwrite flag for the conversion of back ends. [default: True] -t, --type=TYPE [gaussian | gamess | pyscf | fcidump | molden | cartesian ] File format. - -x, --motype=MO_TYPE [natural | initial | guga-initial | guga-natural] The type of the molecular orbitals. + -x, --motype=MO_TYPE Type of the molecular orbitals. For example, GAMESS has RHF, MCSCF, GUGA, and Natural as possible MO types. """ from docopt import docopt