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Fixed GFN1-xTB selection issue in qcxms_neutral_run tool #513

Merged

hechth merged 2 commits into RECETOX:master from zargham-ahmad:issue511

Apr 16, 2024

Collaborator

zargham-ahmad commented Mar 28, 2024 •

edited

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This PR includes the following:

Removed whitespaces from qcxms.in configfile tag
added test

note
The CI should pass after #504 gets merged

closes #511


          fixed GFN1-xTB selection issue

c3120c7

zargham-ahmad requested a review from hechth

March 28, 2024 19:08

hechth approved these changes

View reviewed changes


          Merge branch 'master' into issue511

d576327

hechth merged commit 934037d into RECETOX:master

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