pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
44 stars 15 forks source link

Refactor Vasp output classes #1426

Closed pmrv closed 5 months ago

pmrv commented 5 months ago

The vasp.interactive sub module defined subclasses that did not change the functionality of the base classes. As far as I can tell they were not used except in VaspInteractive.interactive_close, so I have removed them but left the imports in place in case any HDF5 files still refer to them.

coveralls commented 5 months ago

Pull Request Test Coverage Report for Build 9225747625

Details


Totals Coverage Status
Change from base Build 9181543489: 0.08%
Covered Lines: 10626
Relevant Lines: 14945

💛 - Coveralls
jan-janssen commented 5 months ago

I think that is a very reasonable suggestion, originally there was:

    def to_hdf(self, hdf):
        """
        Save the object in a HDF5 file
        Args:
            hdf (pyiron_base.objects.generic.hdfio.ProjectHDFio): HDF path to which the object is to be saved
        """
        with hdf.open("dft") as hdf_dft:
            # hdf_go["description"] = self.description
            for key, val in self.log_dict.items():
                if isinstance(val, list) or isinstance(val, np.ndarray):
                    hdf_dft[key] = val[:-1]
                else:
                    hdf_dft[key] = val

This was then fixed around five years ago https://github.com/pyiron/pyiron_atomistics/commit/f2d6e66f16419e15381b83f529d9d4fd5d57ac56 and afterwards nobody cleaned it up.

pmrv commented 5 months ago

Test failure discussed in #1444, merging anyway.