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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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Merge branch 'master' into orca 
* master: (61 commits)
  Config: Changes new programs from job to task config
  Config: JobConfig -> TaskConfig
  Config: Adds nodes to config
  entos: Black reformat of entos.py and added @using_entos mark
  PR comments
  PR comments: TYPE_CHECKING, formatting, reduce redundant code
  entos: Added entos_policy to the input file
  entos: Updated commit for qcengine_records_commit
  hessparse and compute: Forgotten imports
  entos: Begun adding support for xtb in the entos Harness
  entos: Removed soon to be deprecated option
  entos: Added entos to the test_standard_suite_hf and did some minor cleanup in the entos Harness
  entos: Starting to add HF command to entos
  Fixed typo in error name
  Multiple changes based on review
  Gamess: replace print statements with logging
  Entos: add hessian and xtb support
  Parse named properties out of NWChem output
  Get more of the relevant fields from output
  Removed unncessary "pass" statement
  ...
  • Loading branch information
@muammar
muammar committed Dec 3, 2019
commit 2657c79df4fa6337825ac2f8c9bb1d7e7324eb00
1 change: 1 addition & 0 deletions qcengine/programs/base.py
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Expand Up @@ -14,6 +14,7 @@
from .mp2d import MP2DHarness
from .nwchem import NWChemHarness
from .orca import OrcaHarness
from .openmm import OpenMMHarness
from .psi4 import Psi4Harness
from .qchem import QChemHarness
from .rdkit import RDKitHarness
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