Closed nateharms closed 4 years ago
Merging #43 into master will decrease coverage by
1.1%
. The diff coverage is57.95%
.
@@ Coverage Diff @@
## master #43 +/- ##
==========================================
- Coverage 64.32% 63.21% -1.11%
==========================================
Files 27 27
Lines 4647 4654 +7
==========================================
- Hits 2989 2942 -47
- Misses 1658 1712 +54
Impacted Files | Coverage Δ | |
---|---|---|
autotst/data/updateTest.py | 54.54% <ø> (ø) |
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autotst/calculator/vibrational_analysis.py | 86.3% <100%> (ø) |
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autotst/calculator/orca.py | 83.69% <100%> (ø) |
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autotst/conformer/systematicTest.py | 96.66% <100%> (ø) |
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autotst/calculator/gaussianTest.py | 95.23% <100%> (+0.07%) |
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autotst/job/jobTest.py | 98.59% <100%> (+5.56%) |
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autotst/__init__.py | 100% <100%> (ø) |
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autotst/calculator/orcaTest.py | 97.14% <100%> (ø) |
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autotst/data/baseTest.py | 99.01% <100%> (ø) |
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autotst/speciesTest.py | 98.75% <100%> (ø) |
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... and 19 more |
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This PR address recent changes in RMG to move from Python 2 to 3. This transition was needed for a while, but RMG (one of the dependencies) needed to be moved to Python 3 before we were able to make this transition ourself.
Summary of changes:
TS
andConformer
objects was refactored for python 3ToDo:
environment.yml
file to use the new RMG 3 (when the binary gets released)krsna
's openbabel to the environment file