Closed nateharms closed 3 years ago
Merging #83 into master will increase coverage by
0.74%
. The diff coverage is72.13%
.
@@ Coverage Diff @@
## master #83 +/- ##
==========================================
+ Coverage 65.18% 65.93% +0.74%
==========================================
Files 27 27
Lines 4774 4899 +125
==========================================
+ Hits 3112 3230 +118
- Misses 1662 1669 +7
Impacted Files | Coverage Δ | |
---|---|---|
autotst/data/inputoutput.py | 65.25% <ø> (ø) |
|
autotst/job/job.py | 44.01% <ø> (-0.09%) |
:arrow_down: |
autotst/calculator/statmech.py | 72.30% <67.92%> (+1.33%) |
:arrow_up: |
autotst/species.py | 72.14% <100.00%> (-0.05%) |
:arrow_down: |
autotst/reaction.py | 81.80% <0.00%> (-0.40%) |
:arrow_down: |
autotst/geometry.py | 91.30% <0.00%> (+2.17%) |
:arrow_up: |
autotst/conformer/systematic.py | 83.09% <0.00%> (+8.59%) |
:arrow_up: |
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@nateharms, can you rebase this branch onto master? I think there are some commits here we already merged in
Okay, I rebased
Because this PR is a little old, here's a summary of the changes:
calculator/statmech.py
species.py
data/inputoutput.py
TemplateReaction
to the read_kinetics_file
methodjob/job.py
environment.yml
matplotlib
requirement to fix errors that we currently have@skrsna could you give this one a look over too?
@skrsna the corrections that you requested were made. When you get a chance, can you approve this PR?
When creating Arkane input files for species and transition states, we would first check to make sure that an Arkane input file was created and if it was created, we would not create a new one on the assumption that this was correct. This PR allows for new files to be written and if an old file exists, it will be written as a backup file in case a user wants to keep it.