JDFTx IO module #4078
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JDFTx IO module #4078
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Problems on README Signed-off-by: benrich37 <[email protected]>
Signed-off-by: benrich37 <[email protected]>
Signed-off-by: benrich37 <[email protected]>
Updated README for JDFTX io branch Signed-off-by: benrich37 <[email protected]>
…emoving empty test modules
Signed-off-by: benrich37 <[email protected]>
Added pyproject.toml to workflow dependencies Signed-off-by: benrich37 <[email protected]>
…and allowing some variables to remain None
…and allowing some variables to remain None
…and allowing some variables to remain None
…lized attributes (skipped for charges and magnetic_moments as the setter/getter methods are important as the user might interact with this object)
… for more easier reading
…ave properties in JDFTXOutfile
Converting nearly all properties to attributes
…or pDOS/pCOHP analysis
…void any issues with using a JOutStructure in place of a Structure, adding eigenvals and bandProjections to JDFTXOutputs
Gen outputs
…ucture objects), added a "constant_lattice" bool attribute to JDFTXOutfileSlice for creating a Trajectory, changed the "_get_trajectory" method for JDFTXOutfile to instead concatenate the "trajectory" attributes of the JDFTXOutfileSlice's
…e, removing test for ValueError no longer raised in _set_trajectory in JDFTXOutfileSlice
…e validation methods to AbstractTag for validations that are called multiple times, cleaned up cluttered tests and added comments to make it more clear what is being tested
…thin a for-loop now, adding "forces" as an attribute passed upstread to JDFTXOutfile
…when reading initial coordinates in joustructures.py (_get_initial_coords), added missing 1/bohr_to_ang when creating a JDFTXInfile from a pmg Structure, added specification of coords-type when creating JDFTXInfile from a pmg Structure, added keyword argument for from_structure to store ion position tags as fractional or cartesian coordinates
…on_error is None' condition
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Summary
This PR has been divided into the following 3 PR's
valencesproperty to ElementBase and Speciesinputs.pymodule topymatgen.io.jdftxand helper modules for representing and parsing JDFTx inputsoutputs.pymodule topymatgen.io.jdftxand helper modules for representing and parsing JDFTx outputsThis PR can be ignored until those PR's are approved
Todos