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I was seeing if I could drive mctc-gcp with slight modifications of the gcp QCEngine harness. atom is fine, but molecules differ in Egcp by about an order of magnitude with the same input. It's not a …
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When requesting the wavefunction as part of the result via the protocol in QCEngine only the `orbitals_and_eigenvalues` option works successfully. I think this is due to an error in the returned dicti…
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Currently, PCM settings can not be set via QCEngine using the schema interface, passing a task like this from QCEngine results in an error
```python
{'schema_name': 'qcschema_input',
'schema_vers…
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In #41 the attribute name storing the calculation type is given as `runtype`. Currently it is implemented as `run_type` in the fchk format parser and the `IOData` class. It would likely be easier for …
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We could use the input spec based on MOLSSI schema
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Hi,
As a suggestion, cclib could read some extra information about coupled-cluster methods such as the T1 diagnostic, a ubiquitous way of checking multireference character:
```
----------------…
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This seems a strange issue that happens on some installations of Psi4/qcng and not on others. When running a Psi4 calculation via the QCSchema interface,
```
ret = qcng.compute(injson, "psi4", re…
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Note this is only a psivars issue -- printed energies are fine.
singles contributions to UHF & ROHF CCSD (https://github.com/psi4/psi4/blob/master/psi4/src/psi4/cc/ccenergy/energy.cc#L132-L137) and…
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**Is your feature request related to a problem? Please describe.**
Not really a problem, just the inconvenience of not being able to visualize molecules without converting to something external
**…
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QCArchive procedures, which uses torsiondrive/geomeTRIC internally, sometimes try to drive torsions on linear geometries, perhaps from the result of incorrect filtering of molecules. The errors that r…