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Q-Chem bug fix #293

Merged
merged 17 commits into from
Sep 23, 2023
Merged

Q-Chem bug fix #293

merged 17 commits into from
Sep 23, 2023

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samblau
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@samblau samblau commented Sep 23, 2023

A bug was introduced during the recent Minor Q-Chem updates PR:

- os.mkdir(local_scratch, exist_ok=True)
+ os.makedirs(local_scratch, exist_ok=True)

I would appreciate it if a new version could please be released after this PR is merged. Thanks!

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Codecov Report

Patch and project coverage have no change.

Comparison is base (4d78d09) 65.78% compared to head (77d6df1) 65.78%.

Additional details and impacted files
@@           Coverage Diff           @@
##           master     #293   +/-   ##
=======================================
  Coverage   65.78%   65.78%           
=======================================
  Files          51       51           
  Lines        5641     5641           
=======================================
  Hits         3711     3711           
  Misses       1930     1930           
Files Changed Coverage Δ
custodian/qchem/jobs.py 10.27% <0.00%> (ø)

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@janosh janosh merged commit 753e54c into materialsproject:master Sep 23, 2023
@janosh janosh added fix Bug fix qchem Q-Chem general-purpose electronic structure package labels Sep 23, 2023
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3 participants