Fix parsing Qchem v6 output

[t-young31]

Resolves #233 #226

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Checklist

• [x] The changes include an associated explanation of how/why
• [x] Test pass
• [x] Documentation has been updated

[codecov[bot]]

Codecov Report

Merging #234 (2673ef4) into v1.3.5 (6813afd) will increase coverage by 0.01%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           v1.3.5     #234      +/-   ##
==========================================
+ Coverage   97.13%   97.14%   +0.01%     
==========================================
  Files         196      196              
  Lines       20131    20153      +22     
==========================================
+ Hits        19554    19578      +24     
+ Misses        577      575       -2     

Flag	Coverage Δ
unittests	97.14% <100.00%> (+0.01%)	:arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files	Coverage Δ
setup.py	0.00% <ø> (ø)
autode/__init__.py	100.00% <100.00%> (ø)
autode/wrappers/QChem.py	97.47% <100.00%> (+0.67%)	:arrow_up:
tests/test_wrappers/test_qchem.py	100.00% <100.00%> (ø)

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[t-young31]

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?

[asterlingchem]

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?

[t-young31]

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 🤞🏼

[asterlingchem]

Thanks @t-young31 – the QChem 6 issue looks like it's been resolved with autode-1.3.5!