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coltonbh
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qcop
A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
MIT License
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Upgraded to qcio 0.11.0.
#42
coltonbh
closed
6 days ago
0
Moved program_version collection outside of try block to correctly co…
#41
coltonbh
closed
1 week ago
0
Only respect collect_files at the end of a calculation if the adapter…
#40
coltonbh
closed
1 week ago
0
Updated repr to always include .success for ProgramOutputs and to sho…
#39
coltonbh
closed
1 week ago
0
Updated to qcio 0.10.2. Added release.py script.
#38
coltonbh
closed
1 week ago
0
Fixed xtb excesses process spawning with the set_env_variable context…
#37
coltonbh
closed
1 week ago
2
Added xtb to optional dependencies.
#36
coltonbh
closed
1 week ago
0
Updated to qcio 0.10.1 which uses Structure instead of Molecule. tmpd…
#35
coltonbh
closed
2 weeks ago
0
[BUG] - Optimizations with geomeTRIC and xtb start to pick up the `qcio_optim.xyz` file created by geomeTRIC after a few steps in the trajectory
#34
coltonbh
closed
6 days ago
1
[FEATURE] - Add optimizations with Sella/ASE
#33
avcopan
opened
2 weeks ago
10
[FEATURE] - Add CREST
#32
coltonbh
opened
3 weeks ago
0
Simplified exception hierarchy to ensure that .program_output is set …
#31
coltonbh
closed
1 month ago
0
[FEATURE] Move update_func up to just `BaseAdapter.compute()` call
#30
coltonbh
opened
1 month ago
0
Fixed passing of program_output argument in AdapterError subclasses t…
#29
coltonbh
closed
1 month ago
0
[Add TeraChem Optimization] CalcType
#28
coltonbh
opened
2 months ago
0
Feature qcio generics upgrade
#27
coltonbh
closed
3 months ago
0
Feature mypy fixes
#26
coltonbh
closed
3 months ago
1
Added compatibility for celery with capture_sys_stdout context manager.
#25
coltonbh
closed
3 months ago
0
Moved self.validate_input(...), self.program_version(...) and self.co…
#24
coltonbh
closed
3 months ago
0
Updated XTBAdapter to capture logs from system stdout because xtb doe…
#23
coltonbh
closed
3 months ago
0
Added xtb adapter.
#22
coltonbh
closed
3 months ago
0
Upgraded to qcio>=0.8.1 to fix QCElemental default sneaky rotation an…
#21
coltonbh
closed
3 months ago
1
Changed default behavior for computations to raise_exc=True instead o…
#20
coltonbh
closed
4 months ago
0
geometric logs (DualOutputHandler) update to handle any arbitrary update function instead of just print_stdout
#19
coltonbh
opened
6 months ago
1
Cannot sees stdout in real time when using a QCEngine adaptor.
#18
coltonbh
opened
6 months ago
0
Catch geometric exceptions in the geometric adapter and raise qcop Ge…
#17
coltonbh
closed
6 months ago
1
Qcop CLI for comverting xyz file to printed out array of arrays in bohr
#16
coltonbh
opened
6 months ago
0
`print_stdout` appears to not work for geomeTRIC
#15
coltonbh
closed
6 months ago
1
Propagate `print_stdout` to subprograms.
#14
coltonbh
closed
6 months ago
1
Capture geometric (or any other external package error) and wrap with `QCOPException` class
#13
coltonbh
closed
6 months ago
1
Removed incorrect "restricted" keyword from TeraChem example.
#12
coltonbh
closed
8 months ago
0
Removed TeraChem input file generation as this was refactored to qcpa…
#11
coltonbh
closed
10 months ago
0
Raise AdapterInputError rather than NotImplementedError if propagate_…
#10
coltonbh
closed
10 months ago
0
Added README.md documentation. Changed Python dependency from ^3.8.1 …
#9
coltonbh
closed
10 months ago
0
Added .program_failure to exception.args so that Celery will properly…
#8
coltonbh
closed
10 months ago
0
Fixed extras specification for qcengine, qcelemental, and geometric i…
#7
coltonbh
closed
10 months ago
0
Added ProgramFailure object to exceptions before raising them in the …
#6
coltonbh
closed
10 months ago
0
Updated pydantic from v1 -> v2.
#5
coltonbh
closed
10 months ago
0
Feature handle geometric failures
#4
coltonbh
closed
11 months ago
0
Feature geometric
#3
coltonbh
closed
1 year ago
0
Update models to qcio 0.3.0 flattened structures. Changed argument or…
#2
coltonbh
closed
1 year ago
0
Feature file compute
#1
coltonbh
closed
1 year ago
0