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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 Nov 22, 2019
2657c79
Merge branch 'master' into orca
muammar Dec 3, 2019
97c63cc
Cleaned up print statements and output file is parsed by cclib.
muammar Dec 4, 2019
e6c00c2
General improvements.
muammar Dec 5, 2019
ca4f623
Cleaning up print statement and addition of more properties.
muammar Dec 5, 2019
bd28893
Removed commented files.
muammar Dec 5, 2019
d257a35
Gradient is returned as result.
muammar Dec 9, 2019
e9ff4a6
Current energy added to gradient extras.
muammar Dec 9, 2019
1e96ea0
Merge remote-tracking branch 'upstream/master' into orca
muammar Dec 9, 2019
006afb8
General improvements
muammar Dec 10, 2019
5620a66
Fixed gradient dimensionality.
muammar Dec 10, 2019
4a125bc
Merge branch 'master' into orca
muammar Dec 11, 2019
9dfc4e6
Merge branch 'master' into orca
muammar Dec 18, 2019
ec3702e
Remove unneeded code.
muammar Jan 9, 2020
d668346
Merge branch 'master' into orca
muammar Jan 9, 2020
426c36a
General improvements:
muammar Jan 9, 2020
2624581
Pyflakes clean.
muammar Jan 9, 2020
0e3d699
Bohr by default.
muammar Jan 9, 2020
21ae056
General improvements following reviews.
muammar Jan 10, 2020
c74b32d
More changes based on review.
muammar Jan 16, 2020
adba913
Merge remote-tracking branch 'origin/master' into orca
muammar Jan 16, 2020
d160f3d
First steps to post-HF methods.
muammar Jan 17, 2020
e192143
Remove print.
muammar Jan 17, 2020
d505c4b
Merge branch 'master' into orca
muammar Feb 7, 2020
892b502
Added Orca canonical example.
muammar Feb 7, 2020
2b69b56
Registered orca in testing module.
muammar Feb 7, 2020
2958358
Merge branch 'master' into orca
muammar Mar 13, 2020
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Pyflakes clean.
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@muammar
muammar committed Jan 9, 2020
commit 26245813e0b89dab91d2454a1b713205c2e2cd36
4 changes: 2 additions & 2 deletions qcengine/programs/orca.py
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Expand Up @@ -161,14 +161,14 @@ def build_input(
input_file = []

# Resolving keywords
caseless_keywords = {k.lower(): v for k, v in input_model.keywords.items()}
# caseless_keywords = {k.lower(): v for k, v in input_model.keywords.items()}

# Write the geom
xyz_block = input_model.molecule.to_string(dtype="orca", units="Angstrom")
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there isn't an orca dtype at the moment. you can add one here or work with me so I can write one.

also, running in bohr is strongly preferred since atomic units don't change with codata revisions.

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Along with this PR there is another PR for QCElemental. I will create it soon. I will change to bohr instead. Let me research about it.


# Determine what SCF type (restricted vs. unrestricted)
hf_type = "RHF"
dft_type = "RKS"
# dft_type = "RKS"
# if unrestricted:
# hf_type = "UHF"
# dft_type = "UKS"
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