-
Notifications
You must be signed in to change notification settings - Fork 111
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Add support for directory
for Q-Chem
#318
Conversation
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #318 +/- ##
==========================================
- Coverage 62.67% 62.57% -0.10%
==========================================
Files 35 35
Lines 3003 3009 +6
==========================================
+ Hits 1882 1883 +1
- Misses 1121 1126 +5 ☔ View full report in Codecov by Sentry. |
@janosh --- this should be ready to go. That said, just a head's up that there seems to be a slightly flakey windows test that is seemingly unrelated to this PR. Sometimes it fails on Windows with Python 3.10 and sometimes with Python 3.12 and then other times not at all. I have only modified Q-Chem functions, so it doesn't seem to be associated with my changes in any obvious way. |
This PR directly follows #317 (and addresses #316) by adding a
directory
option for the Q-Chem custodian routines, thereby making it thread-safe and also giving the user flexibility to run beyond the current working directory.