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Orca Harness. #178
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Orca Harness. #178
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6b26a41
Small advances to Orca Harness.
muammar 2657c79
Merge branch 'master' into orca
muammar 97c63cc
Cleaned up print statements and output file is parsed by cclib.
muammar e6c00c2
General improvements.
muammar ca4f623
Cleaning up print statement and addition of more properties.
muammar bd28893
Removed commented files.
muammar d257a35
Gradient is returned as result.
muammar e9ff4a6
Current energy added to gradient extras.
muammar 1e96ea0
Merge remote-tracking branch 'upstream/master' into orca
muammar 006afb8
General improvements
muammar 5620a66
Fixed gradient dimensionality.
muammar 4a125bc
Merge branch 'master' into orca
muammar 9dfc4e6
Merge branch 'master' into orca
muammar ec3702e
Remove unneeded code.
muammar d668346
Merge branch 'master' into orca
muammar 426c36a
General improvements:
muammar 2624581
Pyflakes clean.
muammar 0e3d699
Bohr by default.
muammar 21ae056
General improvements following reviews.
muammar c74b32d
More changes based on review.
muammar adba913
Merge remote-tracking branch 'origin/master' into orca
muammar d160f3d
First steps to post-HF methods.
muammar e192143
Remove print.
muammar d505c4b
Merge branch 'master' into orca
muammar 892b502
Added Orca canonical example.
muammar 2b69b56
Registered orca in testing module.
muammar 2958358
Merge branch 'master' into orca
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General improvements following reviews.
- `conversion_factor()` function used to convert from eV to Hartree. - cclib is just imported when invoking `.parse_output()`. - `.get_gradient()` renamed to `._get_gradient()` so that it becomes a private function.
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commit 21ae0563b28d62dd96b58e4d798643f006388508
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It's preferred to detect needed deps in the
found
function so that compute has the best chance to run cleanly. There's an example with networkx in nwchem/runner.py .