Closed t-young31 closed 1 year ago
Merging #234 (2673ef4) into v1.3.5 (6813afd) will increase coverage by
0.01%
. The diff coverage is100.00%
.
@@ Coverage Diff @@
## v1.3.5 #234 +/- ##
==========================================
+ Coverage 97.13% 97.14% +0.01%
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Files 196 196
Lines 20131 20153 +22
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+ Hits 19554 19578 +24
+ Misses 577 575 -2
Flag | Coverage Δ | |
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unittests | 97.14% <100.00%> (+0.01%) |
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Flags with carried forward coverage won't be shown. Click here to find out more.
Impacted Files | Coverage Δ | |
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setup.py | 0.00% <ø> (ø) |
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autode/__init__.py | 100.00% <100.00%> (ø) |
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autode/wrappers/QChem.py | 97.47% <100.00%> (+0.67%) |
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tests/test_wrappers/test_qchem.py | 100.00% <100.00%> (ø) |
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I have never used QChem, so I am approving on the basis of the tests succeeding.
Thanks. I've not used it recently either. @asterlingchem – does this fix things for you?
Just tested the qchem_bugfix fork and it looks like QChem is no longer a valid hmethod?
Here's the output from my python console:
import autode as ade
ade.methods.get_hmethod()
Traceback (most recent call last): File "<stdin>", line 1, in <module> File "/Users/username/software/ade_test/autodE/autode/methods.py", line 36, in get_hmethod return get_first_available_method([orca, g16, g09, nwchem]) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/Users/username/software/ade_test/autodE/autode/methods.py", line 71, in get_first_available_method raise MethodUnavailable autode.exceptions.MethodUnavailable
If I explicitly set the path to QChem with Config.QChem.path='/Users/username/software/intraeda'
I get an attribute error:
type object 'Config' has no attribute 'QChem'. Did you mean: 'NWChem'?
Any ideas?
it looks like you might have the master branch on my fork checked out. to install the branch:
git clone https://github.com/duartegroup/autodE.git
cd autodE
git remote add t-young31 https://github.com/t-young31/autodE.git
git fetch t-young31
git switch qchem_bugfix
conda create -n autode_qchem_bugfix --file requirements.txt --yes
conda activate autode_qchem_bugfix
pip install .
should end up with something like: Successfully installed autode-1.3.5
🤞🏼
Thanks @t-young31 – the QChem 6 issue looks like it's been resolved with autode-1.3.5!
Resolves #233 #226
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