Felix Pultar

Gradients on point charges (C++)

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My goal is to use `psi4` for a mixed QM/MM simulation (mechanical and electrostatic embedding). I am aware of a previous issue (https://github.com/psi4/psi4/issues/341), however, I have a MD engine at...

**Describe the bug** Values hard-coded in the test suite do not match what the `xtb binary` produces for me with external embedding. https://github.com/grimme-lab/xtb/blob/1922dd31cc734edb136d3ef5ea42c7d542170e8d/test/api/c_api_example.c#L276 Deviations are relatively small, but too high...

Pytorch Metal Problem: Introduction to Keras for engineers

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I copy/pasted the tutorial shown here: https://keras.io/getting_started/intro_to_keras_for_engineers/ and tried to run it on my Mac with the Pytorch Metal backend: ``` os.environ["KERAS_BACKEND"] = "torch" os.environ["PYTORCH_ENABLE_MPS_FALLBACK"] = "1" ``` I get...

Sanitize unit test and increase # significant digits PC gradients

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Thanks for the fix for https://github.com/grimme-lab/xtb/issues/683! I agree with you (https://github.com/grimme-lab/xtb/pull/718#issuecomment-1318878837) that a third system would be overkill for the unit tests. I adjusted my PR accordingly: - increase the...

Unit test fails: xtb:unit / iff

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**Describe the bug** The unit test for `39/55 xtb:unit / iff` fails using recent versions of the master branch and gcc/8.2.0 + openblas @ CentOS 7. I don't have the...

Implementation IRC Scan

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**Describe the feature** `autode` is very good in automating lots of the workflow for transition state finding. It does require some manual checking afterwards though to verify found transition states...

ran_box hangs when called via pygromos. the reason is that the python pipe is filled and waits for the program to empty it

GROMOS starts counting from "1" in topologies (and other places). However, sometimes atom indices are 0 indexed (for example functions that use `mdtraj`). We should make this more consistent before...

MULTIBATH constructor difficult to use

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The constructor of MULTIBATH is not very convenient to use and requires initialization of many variables. Some of these variables are often identical (like COMBATH and IRBATH) or can be...

We decided during the `PyGromosTools` Hackathlon that we want a unified header for all files of the repo. I suggest the following format be used, author contributions will be based...