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add xtb driver to python drivers #376

Merged
merged 10 commits into from
Oct 9, 2024
Merged

add xtb driver to python drivers #376

merged 10 commits into from
Oct 9, 2024

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V-Alizade
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  • implement xtb driver with tblite library
  • add an example for the GFN2-xTB based on methane

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@mahrossi mahrossi left a comment

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This looks quite tidy to me! Thank you for the contribution. I would like to find a bit of time to try out the example in practice. Will set the automatic checks to run now.

import tblite.interface as tb
except ImportError as e:
raise ModuleNotFoundError(
"Could not find tblite for xtb driver. Please install tblite-python with mamba"
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This msg is not consistent with the pip installation that is suggested in the README (pip installation). What is best?

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It seems tblite has better support with mamba for Mac than with pip. I changed the README to mamba.

@mahrossi
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Hi I could not install tblite on my mac computer, so I failed to test it. The meson build has linking issues. I did not have time to dig it out. So I could not test explicitly.

@mahrossi
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mahrossi commented Oct 9, 2024

I forgot about this - sorry - I think it can be merged.

@mahrossi mahrossi merged commit 2fbe936 into i-pi:main Oct 9, 2024
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@V-Alizade V-Alizade deleted the xtb branch October 9, 2024 14:21
@ceriottm
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@V-Alizade just a heads-up - we are revamping the PES infrastructure, so that it is also possible to run straight from i-PI without a driver (which is useful when running on a single node, and e.g. plain MD).
in doing so I had to change the way the xtb driver works, by reading the config from a json file rather than a json formatted string on the command line. Comment on the #390 PR if you have issues on the tblite front with what I did.

@V-Alizade
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@ceriottm I checked xtb client after your update, and everything looked fine. I also created an update to make it easier to use, please see #407

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3 participants