Release v1.0.0 #6
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brunato
commented
Aug 10, 2023
brunato
commented
- First stable release
- Based on ASE calculators
- Works with Quantum ESPRESSO 7.2
* Added charge and potential subcommands
* Set sys.path[0]='' in __main__.py for fixing wrong imports
when a command call is used
… the charge renamed and modified and tentative writecharge.py file created for handling different output formats.
some additional output files created with pp.x for Si added to check output formats
a dictionary added (struct_info) for storing and printing structural information in output
…mismatch between pp.x and postqe results, it seems to me postqe results are fine)
…ure calculation. Minor fixes in other parts.
…tion. Minor fixes in other parts.
documentation updated and minor fixes.
Tentative GUI code removed. Some code (RGB, spectra) not integrated into postqe moved to new directory "extras". Cython dir and files renamed.
…tweak in the setup.py file
1. refactoring get_eigenvalues for efficiency: * all eigenvalues are read from xml and chached in an array * get_eigevalues retrieves a slice of the cache array 2. If schema is not provided in input the calculator looks for the data-file-schema.xml file and fetches the schema indicated therein
forgotten things about calculator
PostQE is now building with CMake, removed the QE download.
- Handle inplace for develop installations - Remove clean command customization
- Avoid conflicts with venv installed packages
- TODO: handle --editable installation
- TODO: a switch to scikit-build and cmake in the future
- An assert statement shouldn't be used for replacing an if
statement, because it's skipped in optimized code.
The correct usage is to check mandatory conditions that have
to be true, otherwise to exit (do not intercept with an except
inside the program code).
- Fix flake8 configurations in tox.ini
- Fallback to qeschema default if the schema file does not exist
- Remove filename argument from both methods - The default XML output filename is data-file.xml - Reshape test cases (rename dirs and data-file.xml)
one needs to specify spin=1 for spin up and spin=2 for spin down
- The warning appears only if the argument is used
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