Dependencies: update the aiida-pseudo requirements
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The new required version of `aiida-pseudo` allows multiple cutoff sets to be defined on a pseudopotential family at different levels of stringency. It also changes the CLI option to pass a pseudopotential family to `-F`. The `UpfData` class was also updated to now require the `z_valence` value to be parsed in addition to the element, so the test fixtures are updated to include that in the generated pseudo nodes. The tests are adapted and a new fixture `sssp` is added, which for the whole session creates an instance of `SsspFamily`. Since this is a costly operation, it should only be done once and all tests should reuse it. This means that tests can no longer blindly use the fixture `clear_database_before_tests`, which anyway was not useful in terms of efficiency.
mbercx
approved these changes
Nov 17, 2020
| with open(filename, 'w+b') as handle: | ||
| with upf.open(mode='rb') as source: | ||
| handle.write(source.read()) | ||
| handle.flush() |
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Just out of curiosity: why do we flush the file handle here?
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just to make sure it is written to disk, but I think it is not actually necessary here, since by the time the file will be used, it is outside of this context manager, the closing of which should guarantee the flushing as well.
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The new required version of
aiida-pseudoallows multiple cutoff setsto be defined on a pseudopotential family at different levels of
stringency. It also changes the CLI option to pass a pseudopotential
family to
-F.The
UpfDataclass was also updated to now require thez_valencevalue to be parsed in addition to the element, so the test fixtures are
updated to include that in the generated pseudo nodes.
The tests are adapted and a new fixture
ssspis added, which for thewhole session creates an instance of
SsspFamily. Since this is acostly operation, it should only be done once and all tests should
reuse it. This means that tests can no longer blindly use the fixture
clear_database_before_tests, which anyway was not useful in terms ofefficiency.