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hii, i am getting error as " TypeError: properties() missing 1 required positional argument: 'calcdir'" when i try to use vasp.relax.report in the calculation directory.
i am using the latest versio…
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If the Fermi level in VASP is not equal to the VBM in VASP, then we need to use the VBM instead of the Fermi level.
Is PyMatGen able to parse this out?
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I have installed the latest version of PDielec on both Mac (Conda) and Linux (git) and regardless of using PDGui or preader, I get an error when using a VASP 6.x file (LEPSILON=True). I have also trie…
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the paper with the performance results (from CUG23) will probably be published in connection with SC23
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## Is your feature request related to a problem? ##
I am doing molecular dynamics simulations in VASP and would like to use MDAnalysis to analyze the trajectories.
## Describe the solution y…
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I wish avogadro could open vasp CHGCAR files, which are volumetric data files.
I could work on this, do you have already a `.cube` format reader and renderer?
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**"packages/casm/scripts/casm_calc.py", line 109, in main
software = global_settings["software"]
KeyError: 'software'"**
Hi, i met this error when I use "casm-calc --setup -c my_selection" to…
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```shell
mamba install -c conda-forge pyiron_workflow pyiron_atomistics pyiron_base
```
Attempting to import
```python
from pyiron_atomistics.vasp.output import parse_vasp_output as pvo
```
r…
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- [x] Identify version of VASP
- [x] Get compile-time build options for VASP
- [x] Identify any other required software for the container
- [x] Build VASP Charliecloud container
- [x] x86_64
…
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I have a error when I run VASP where i assign the -np 22, i try 21 is OK.
I am sure i allocated enough cpu cores to mckernel, can someone tell me the reason?
hareware: arm server: 128 cores;
sof…