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Dear Shankar!
I ran into some problem with DOS and PDOS calculations in case of a single copper atom in vacuum.
- I found, that when I sum up the orbital projected DOS (using OrthoOrbital optio…
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Interactive VASP stuck.
Example code:
```python
from pyiron_atomistics import Project
pr = Project("tmp_vsp")
pr.remove_jobs(silently=True, recursive=True)
job = pr.create.job.Vasp("interact…
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**Summary**
I want to create a custom job that uses ase.calculators.emt.EMT to calculate the energy of a bulk structure. This is just for a tutorial to show how pyiron works. The end goal is to use…
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### Comment:
Could you make libxc available also for Apple Silicon MacOS? With this I think it will be easier to install GPAW via pip or conda for Apple Silicon MacOS (currently it seems not easy). I…
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-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
=========================== short test summary info ============================
FAILED test_imports.py::test_imports - pyte…
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Hi,
I installed the s-DFTD3 successfully by pip using:
`pip install dftd3`
however, I tested the code by following the lines:
`python -c "from dftd3.ase import DFTD3"`
I got the error like t…
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**Describe the bug**
ornl-ci https://github.com/QMCPACK/qmcpack/actions/runs/4178014115/jobs/7236307668
cmake stage prints
```
-- Found Python3: /usr/bin/python3.8 (found version "3.8.13") found c…
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When I using this script, there will show this error during `pip install gpaw`.
```
ld: library not found for -llibopenblas
```
And I have solved this problem by replacing
```
libraries += ['l…
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**Is your package request related to a problem with an existing package? Please describe.**
A clear and concise description of what the problem is. Ex. `boost-x` requires `gcc-y`
**Suggesting a NU…
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- Plugin Name: EmmyLua
- Plugin Version: 1.3.7.2-IDEA222
- OS Name: Windows 10
- Java Version: 17.0.5
- App Name: Rider
- App Full Name: JetBrains Rider
- App Version name: J…