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Gaussian basis set handling is distributed (and re-implemented) across 3 different spots #9

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blokhin opened this issue Mar 26, 2020 · 0 comments
Open

Gaussian basis set handling is distributed (and re-implemented) across 3 different spots #9

blokhin opened this issue Mar 26, 2020 · 0 comments
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enhancement New feature or request

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@blokhin
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blokhin commented Mar 26, 2020 •
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We have a major design issue here, the three different code parts deal with more or less the same:

  • pycrystal.CRYSTOUT.parse_bs_input - cumbersome code of mine, but deals with GHOST, d12 / out format
  • pycrystal.parse_bs - old legacy code by @mlosev, but useful for dealing with GAUSSIAN / EMSL format
  • aiida_crystal_dft.io.parsers.gto_basis_parser - concise code by @ansobolev, but too general
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