ahmedabdelkawy

pyiron inside pycharm: ValueError: Was not able to locate a periodic table

5

I am not sure if this is the proper repo for this issue. Please move it if it is not **Summary** Pyiron is installed on my local machine WSL. I...

Please check issue #1208 for a complete description of the problem and the in code comments for the description of the fix

sphinx eigenvalue parser problem fix (again)

2

In addition to the explanation in #1159 (PR was closed as the branch was damaged), the problem in ``` def _parse_band(self, term): arr = np.loadtxt(re.findall(term, self.log_main, re.MULTILINE)) shape = (-1,...

vasp_6_4 ML parser - sphinx eigenvalues parser

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This is a draft (work still under progress) for the sphinx eigenvalues parser and vasp 6.4 ML potential parser. - Changes to take into consideration (and also test): 1. running...

new get_primitive_cell() is not working anymore in some cases

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Before migration to structuretoolkit get primitive cell had this form: ``` def get_primitive_cell_old( structure, standardize=False, use_elements=None, use_magmoms=None ): ret = spglib.standardize_cell( get_spglib_cell(structure, use_elements=use_elements, use_magmoms=use_magmoms), to_primitive=not standardize, ) if ret is...

Unexpected behaviour when writing out files from pyiron

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1. I have a structure as a conventional cell (this is the root of the problem) 2. I generate the primitive cell (using either .get_symmetry().primitive_cell or .get_primitive_cell() give the same...

loading jobs very slow

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For pyiron_base versions 0.7.4 - 0.7.8, loading jobs were very slow compared to previous versions. An example job is in the below link compressed file (I can't think of a...

Lammps executables work only when passing the full path

3

**Summary** - Whenever I try to choose one of the old lammps executables using the date string only, e.g., '2019.06.05', it fails. However, when I pass the full path for...

Restarting old jobs does not work anymore with the latest update

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All restart functionality is broken for old jobs (not sure how to allow others to reproduce this) error: rror saving warn (key /Ni111_Mo_surface_sub1_cov/input/vasp_dict/eddrmm_handling): h5io_browser doesn't support saving elements of type...