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Support for (A)XSF XCrySDen file format #22

Merged
merged 3 commits into from
Jul 11, 2023
Merged

Support for (A)XSF XCrySDen file format #22

merged 3 commits into from
Jul 11, 2023

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azadoks
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@azadoks azadoks commented Jul 6, 2023 •
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Adds support for .xsf and .axsf file formats used by XCrySDen based on the (unpublished) XCrySDenStructureFormat.jl package.

Currently supports

  • r/w of molecular structures (ATOMS)
  • r/w of periodic structures (POLYMER 1D, SLAB 2D, CRYSTAL 3D)
  • r/w of molecular/periodic trajectories (.axsf / ANIMSTEPS)
  • r/w of forces, using the atom data key :force

Currently does not support

  • Data grids (2D and 3D)
  • Band grids (.bxsf)

@mfherbst
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mfherbst commented Jul 6, 2023

Looks good to me modulo the missing package registration. Thanks @azadoks !

@azadoks azadoks marked this pull request as ready for review July 10, 2023 08:07
@azadoks
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azadoks commented Jul 10, 2023

@mfherbst XCrySDenStructureFormat.jl has now been registered.
Should be good to go once the tests pass.

@mfherbst mfherbst enabled auto-merge (squash) July 11, 2023 15:31
@mfherbst mfherbst merged commit 8db2ec1 into mfherbst:master Jul 11, 2023
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@azadoks @mfherbst