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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Install into a docker container #454

Closed erbas closed 3 years ago

erbas commented 3 years ago

Hi,

We use xtb in various places and as part of the continuous integration tests we build a docker container and run everything in there. I cannot figure out from the instructions on the website how to use the pre-compiled tar ball. There is no information about what goes where or what environment variables need to be set. It's also not clear how the xtb-python I install from Conda finds the installed xtb.

Many thanks, Keiran

awvwgk commented 3 years ago

Here is an example how crest is using xtb in its CI: https://github.com/grimme-lab/crest/blob/86a7a3b523b1fa019fe60152a8e444e4db043a79/.github/workflows/build.yml#L70-L81

For usage of the Python API with conda, have a look at QCEngine's xtb testing environment or this xtb production environment.

Also have you checked the setup documentation here? Note that the Python API of xtb on conda-forge is only compatible with the xtb version available on conda-forge and will automatically install the latter if requested.

awvwgk commented 3 years ago

Is this still an issue?

erbas commented 3 years ago

Thank you for following up! I had not understood from the documentation that xtb-python also installed xterm. Once I cut it back to just that, everything worked.

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On Apr 16, 2021, at 02:10, Sebastian Ehlert @.***> wrote:

 Is this still an issue?

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