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Add calculator for siesta #24

Merged
merged 4 commits into from
Nov 2, 2023
Merged

Add calculator for siesta #24

merged 4 commits into from
Nov 2, 2023

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jan-janssen
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@jan-janssen jan-janssen commented Sep 11, 2023

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Currently there seems to be an issue with the conda package - it seems the HDF5 version is incompatible.

@jan-janssen jan-janssen marked this pull request as draft September 11, 2023 07:59
@jan-janssen jan-janssen marked this pull request as ready for review November 2, 2023 10:45
@jan-janssen jan-janssen merged commit 17edb8d into main Nov 2, 2023
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@jan-janssen jan-janssen deleted the siesta branch November 2, 2023 11:01
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This is available now, after siesta was updated in conda-forge/siesta-feedstock#47

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The tests failed after merging:

The following packages are incompatible
├─ phonopy 2.20.0**  does not exist (perhaps a typo or a missing channel);
├─ seekpath 2.1.0**  is uninstallable because it requires
│  └─ spglib >=1.9.4 , which does not exist (perhaps a missing channel);
├─ siesta 4.1.5**  does not exist (perhaps a typo or a missing channel);
├─ spglib 2.1.0**  does not exist (perhaps a typo or a missing channel);
└─ structuretoolkit 0.0.11**  is uninstallable because there are no viable options
   ├─ structuretoolkit 0.0.11 would require
   │  └─ matplotlib-base >=3.7.2 , which requires
   │     └─ fonttools >=4.22.0 , which conflicts with any installable versions previously reported;
   └─ structuretoolkit 0.0.11 would require
      └─ spglib >=2.0.2 , which does not exist (perhaps a missing channel).

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jan-janssen commented Nov 2, 2023

Maybe this is related to changes in the python version as it works with

python               3.11.6  hab00c5b_0_cpython  conda-forge/linux-64      31MB

but fails with

python                3.11.5  h955ad1f_0    pkgs/main/linux-64      34MB

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