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### Problem
I did `pip install git+https://github.com/materialsproject/pymatgen-io-validation.git` and ran the example in the README, but it complains that
```
No such file or directory: 'C:\\Us…
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```python
@as_function_node("potcar_path")
def write_POTCAR(directory, potcar_paths=None, structure=None, filename="POTCAR", pp_set = "PBE.54"):
class PotcarNotGeneratedError(Exception):
…
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Dear Developers,
Thanks for your contribution for the pymatgen, I am interested in the probability_analysis.ipynb,I thought it is fantacy. But i don't know how to generate the .npy or the .json file…
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Do you know if anyone here has experience in compiling cp2k on AMD EPYC 9654/9754 using Intel oneAPI?
Regards,
Zhao
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Hi
I have installed VASP-Support (v0.2.3) in vscode. I find that for INCAR file, the syntax highlighting function of vasp-support does work but the function of providing live information not.
be…
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Hello, I tried to reproduce the results being shown in the notebook. In short, I took a hexagonal GaN, then used PBESol to optimize the structure. Afterward, I made a supercell out of it and introduce…
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@deyulu @FCMeng the tutorial notebook broke along the way at some stage 😁
Basically,
```python
vasp_params_corehole = VASPParameters(
incar=VASP_INCAR_DEFAULT_COREHOLE_POTENTIAL,
potc…
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Dear Developers,
New user to Z2pack and using VASP+wannier90, Can I compute Z2 number from a completed vasp-wannier90 run (meaning having .mmn, .amn, .eig and .chk files)?
For example, I calculat…
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In my case, the snb-run command sends jobs to HPS. But the server doesn't execute them (assigned PD or CF state) and after some time an error message appears in the defect directory (see attached).
…
BAN-2 updated
6 months ago
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Hi,
I tried to do example "1D-SWCNT" but I got the following error. Thank you for your guidance.
```
Reading controlling parameters from elastool.in...
Traceback (most recent call last):
F…