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Actinides #24

Merged
merged 23 commits into from
Dec 10, 2023
Merged

Actinides #24

merged 23 commits into from
Dec 10, 2023

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FreeSoulIG
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The D4 dispersion model is hereby extended to Fr, Ra and all actinides.

FreeSoulIG and others added 23 commits September 18, 2023 12:41
…Fr, Ra and actinide elements to refsys array
…or all reference systems of Fr, Ra, and actinides
@marvinfriede
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Don't worry about the failing tests on Linux and Windows. They did not fail before on main, when merging the last PR, but do fail now on main. It seems to be an issue with torch.linalg.solve, for which I already experienced version-specific accuracy before. Now, it seems that there are minor hardware-related differences too. Since I cannot reproduce the errors locally, I just reduced the tolerances in #22.

@marvinfriede marvinfriede merged commit 9b7c359 into dftd4:main Dec 10, 2023
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@@ -19456,7 +23230,23 @@
[1, 1, 1, 1, 0, 0, 0],
[1, 1, 1, 0, 0, 0, 0],
[1, 1, 0, 0, 0, 0, 0],
[1, 0, 0, 0, 0, 0, 0],
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@marvinfriede marvinfriede Dec 11, 2023

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Accidental deletion of Rn parameters here!
I fixed it in #26 @FreeSoulIG.

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2 participants