Add handling for ibrav=91/-13 to 'cell_from_parameters'. #35
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May 14, 2020 23:29
Also fixes the '--write-ref' option in the tests, which was broken in aiidateam#33 because it used the 'filename' interface of the parser __init__.
Because the meaning of ibrav=-13 changed in QE version 6.4.1, this adds a way of dealing with different QE versions. The 'parse_version' function turns a string (e.g. '6.4.1') into a 'packaging.version.Version'. By default the latest version is used, which is implemented as a singleton object that compares as greater than any 'Version' object. In the interface, the version can be specified as the optional keyword-only argument 'qe_version'. Because this option needs to be available both at the top-level __init__ of the 'QeInputFile' and on the free functions (e.g. 'get_cell_from_parameters'), it accepts either a string or an already-parsed version. This allows immediately parsing the version in 'QeInputFile.__init__', while also accepting string input in 'get_cell_from_parameters'. The way this is implemented is by making the 'parse_version' idempotent, meaning that it will not change an already-parsed version. In the tests, the 'qe_version' can be passed as a keyword to 'singletest'. However, these tests currently cannot auto-generate the reference file.
giovannipizzi
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May 16, 2020
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Yes, |
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Fixes #28.
Because the meaning of
ibrav=-13changed in QE version 6.4.1, this adds a way of dealing with different QE versions:The
parse_versionfunction turns a string (e.g.'6.4.1') into apackaging.version.Version. By default the latest version is used, which is implemented as a singleton object that compares as greater than anyVersionobject.In the interface, the version can be specified as the optional keyword-only argument
qe_version. Because this option needs to be available both at the top-levelQeInputFile.__init__and on the free functions (e.g.get_cell_from_parameters), it accepts either a string or an already-parsed version. This allows immediately parsing the version inQeInputFile.__init__, while also accepting string input inget_cell_from_parameters.The way this is implemented is by making the
parse_versionidempotent, meaning that it will not change an already-parsed version.In the tests, the
qe_versioncan be passed as a keyword tosingletest. However, these tests currently cannot auto-generate the reference file.Dependency changes:
pytestas a test runner (haven't modified the existing tests yet, but these could potentially be simplified a lot withpytest-regressions)packagingas an explicit dependency. Since this is part of the standard Python tooling (viasetuptools) it should usually be installed already anyway.To be reviewed especially carefully:
pw.xinput descriptionqe_versionkeyword-only argument. The other changes (addingparse_versionetc.) are internal-only.