ahmedabdelkawy

Thanks, Jan, for the fast reply. In Pycharm using python interpreter, `os.environ["CONDA_PREFIX"]` gives: File ~/anaconda3/lib/python3.9/os.py:679, in _Environ.__getitem__(self, key) 676 value = self._data[self.encodekey(key)] 677 except KeyError: 678 # raise KeyError with...

Pyiron installed in base base is activated in WSL and base interpreter is selected in pycharm WSL python: `print(sys.executable)` /home/abdelkawy/anaconda3/bin/python `print(sys.path)` ['', '/home/abdelkawy/anaconda3/lib/python39.zip', '/home/abdelkawy/anaconda3/lib/python3.9', '/home/abdelkawy/anaconda3/lib/python3.9/lib-dynload', '/home/abdelkawy/anaconda3/lib/python3.9/site-packages'] pycharm python: `print(sys.executable)` /home/abdelkawy/anaconda3/bin/python3...

To reproduce (and notice) the problem, the system must contain two different spin channels and minimization calculation should be run. Here is an example where the reference DOS is VASP:...

After #1209 I get this: 

We dont define the indices through the ASE atoms class. We define it subsequently. The problem is how we define it: doing it explicitly: new_structure.indices[: len(indices)] = indices (indices we...

Thank you very much, Jan, for your quick help. I tested pulling changes from pyiron/structuretoolkit#57 and it is working if I do this: ``` import ase import ase_to_pyiron import structuretoolkit...

This might be related to https://github.com/pyiron/pyiron_atomistics/issues/743 @jan-janssen I am not sure whether this is the correct problem you mentioned that might be related to this, please mention the correct one...

- Changing the tar file name fixed this issue - This was also fixed in pyiron_base 0.7.9 probably related to #1343

Sure! ############################### Code reproducibility setup ################################### ``` pr = Project(path='bond_defintion') #structure and interstatial definition structure_fe2o3_pug = ase_to_pyiron(ase.io.read('Fe2O3_Primitive_cell.txt',format='vasp')) H_position = np.array([ 0.2519 , -0.14543453, 0.91813333]) #originaly obtained from a mesh that...

If you commented out the set_repeat so that you only have one cell in the structure and tried structure_int.get_all_distances()[-1] where it prints out all distances between all the atoms in...