Michal Krompiec

[Question] How do I inspect the trajectories saved by MultiStateReporter?

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How do I visualise trajectories saved by MultiStateReporter? I'm playing with the OpenFE demo, which generates "simulation.nc" and "checkpoint.nc", via MultiStateReporter.

unfixed error in conda repo, fixed in GitHub?

1

qubekit run -sm CC -n ethane -p 5e Parametrising molecule with openff_unconstrained-1.3.0.offxml. /usr/local/lib/python3.10/site-packages/openff/interchange/smirnoff/_create.py:145: UserWarning: Automatically up-converting BondHandler from version 0.3 to 0.4. Consider manually upgrading this BondHandler (or section in...

Psi4 doesn't output wfx files, so it is incompatible with chargemol. But Psi4 can generate molden files which can later be converted to wfx with [molden2aim](https://github.com/zorkzou/Molden2AIM) (or perhaps [MultiWFN](http://sobereva.com/multiwfn/)), this...

`requirements.txt` should specify which versions should be installed. Suggestion: ``` matplotlib networkx numpy qcelemental qcengine rdkit scipy torsiondrive pydantic

ImportError: cannot import name 'TopologyAtom' from 'openff.toolkit.topology' TopologyAtom was removed in 0.11, which means the last working version should be 0.10.5

It seems that openff.toolkit.typing.chemistry has been deprecated since 0.12.0 and removed in 0.14.1. What is the latest version of openff-toolkit compatible with QUBEKit? Would it be possible to refactor the...

YAMBO?

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It would be AWESOME if someone wrote a configure recipe for YAMBO

recpot format? (CASTEP & ONETEP)

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Hi, would it be possible to generate files in .recpot format, native to CASTEP and ONETEP? OPIUM does recpot, but Rappe's group library has much smaller element coverage...

uccsd?

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How hard would it be to port https://github.com/pyscf/pyscf/blob/master/pyscf/cc/uccsd.py to pyscfad? Is it likely that large portions would have to be redesigned, or do you think it would be a simple...