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Develop 2 master #37

Merged
merged 22 commits into from
Apr 21, 2023
Merged

Develop 2 master #37

merged 22 commits into from
Apr 21, 2023

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pietrodelugas
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Add new features and updates the schemas.

  • new EPW document
  • support of atomic constraints fixed and extended
  • support of new Hubbard format with schema qes_230310
  • documents in xml2qeinput are initialized with the source argument and fetch the schema indicated by the source
  • new tests added.

brunato and others added 20 commits December 24, 2021 15:30
and
* enable 2 other optional cards
  HUBBARD, SOLVENTS
implement selection of the formats with the new_format attribute of
LDA+U. When passing the attribute the whole dftU dictionary is passed
as a single keyword argument.
allows to indicate the used schema from command line
  - Bump minor version
  - Add tests for Python 3.11
  - Update dev requirements with tox>=4.0
  - Remove {homedir} from tox.ini
  - Replace whitelist_externals with allowlist_externals in tox.ini
  - Exclude Python 3.7 from flake8 CI tests (not compatible)
to use fetch schema the source must be passed to the constructor
otherwise a default schema is used instead of the one indicated
by the schemaLocation attribute
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INPUT_SCHEMA: could be better as schema, schema_fn or input_schema (uppercase names are used for constants)

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ok.

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@brunato brunato left a comment

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Can be merged as is ... or after renaming INPUT_SCHEMA :)

@brunato brunato merged commit 39adc1d into master Apr 21, 2023
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2 participants