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add xtb driver to python drivers #376
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V-Alizade
commented
Sep 22, 2024
- implement xtb driver with tblite library
- add an example for the GFN2-xTB based on methane
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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.
Hi I could not install |
I forgot about this - sorry - I think it can be merged. |
@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). |