Update get-primitive for modern versions of spglib #7

ajjackson · 2024-05-29T09:19:39Z

Closes #3

spglib no longer supports Atoms as input
while we are here, modernise the input arguments a bit
make the printed output cleaner
remove some vasp5-related logic that is no longer needed.

TODO

Unit test

I'm not running black on everything (yet...) but black-macchiato can by a nice tool for formatting while editing. I prefer to stick to 79-char lines at this stage, so putthing this in pyprojct.toml makes life easy.

- create an intermediate function that receives/returns ASE Atoms. This should be useful for Python scripting, as well as breaking up the main program here. - Simplify "verbose" printing logic - Iteration over atoms.cell doesn't require "array" to be addressed

ajjackson added 11 commits May 29, 2024 09:28

get_spacegroup: spglib api update, remove some redundant logic

3d8c5c8

Configure line length for black

5618fda

I'm not running black on everything (yet...) but black-macchiato can by a nice tool for formatting while editing. I prefer to stick to 79-char lines at this stage, so putthing this in pyprojct.toml makes life easy.

get_primitive spglib updates

e8d0d81

ASE VASP writer defaults to vasp5 now, can simplify logic here

75c47bc

get_primitive returns primitive even when starting with primitive cell

24eae93

get_primitive: avoid underscores in CLI parameters

e82ea53

Improve appearance of get_primitive output, add --precision param

77e50e9

Refactor get_primitive argument-handling, add test

35ce84c

Scope test_get_spacegroup fixture to avoid recalculation

edd6907

Linting: test_get_primitive

6b57c1d

Refactor get_primitive

4d6e96e

- create an intermediate function that receives/returns ASE Atoms. This should be useful for Python scripting, as well as breaking up the main program here. - Simplify "verbose" printing logic - Iteration over atoms.cell doesn't require "array" to be addressed

ajjackson merged commit d23103b into develop May 29, 2024
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Update get-primitive for modern versions of spglib #7

Update get-primitive for modern versions of spglib #7

ajjackson commented May 29, 2024 •

edited

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Update get-primitive for modern versions of spglib #7

Update get-primitive for modern versions of spglib #7

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ajjackson commented May 29, 2024 • edited Loading

TODO

ajjackson commented May 29, 2024 •

edited

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