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Fix: numeric energy input for ARKANE #1811
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if not os.path.isfile(energy.path): | ||
if not hasattr(energy, 'path'): | ||
pass | ||
elif not os.path.isfile(energy.path): |
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I would suggest putting the check in the same statement: if hasattr(energy, 'path') and not os.path.isfile(energy.path)
Also, I'm not sure if Alon has opinions on use of hasattr
vs checking isinstance(energy, Log)
.
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I think isinstance(energy, Log)
is cleaner, and it should definitely be in the same statement.
@jeehyunatrmg, we can do it together tomorrow if you'd like, or simply go-ahead and make these fixes.
Codecov Report
@@ Coverage Diff @@
## master #1811 +/- ##
===========================================
- Coverage 42.74% 32.58% -10.16%
===========================================
Files 81 98 +17
Lines 21078 27665 +6587
Branches 5491 7254 +1763
===========================================
+ Hits 9010 9016 +6
- Misses 11067 17640 +6573
- Partials 1001 1009 +8
Continue to review full report at Codecov.
|
We can either use this PR or @goldmanm's commit. This PR could also be a good practice. Either way we should also add a test. |
What is the current status of this PR? Are we using the change here or are we using the commit from @goldmanm ? |
9509839 fixed this issue. |
Motivation or Problem
I wanted to manually put energy in Arkane input file since Arkane doesn't contain model chemistry that I used. However, Arkane assumed float type as 'path' and giving out the error.
Description of Changes
added lines that can recognize the float type before it assumes as the path
Testing
it worked in my laptop..?
Reviewer Tips
Actually, Jerry did this fix...