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Most Fortran compilers support some form of source code preprocessing using a syntax similar to the preprocessing directives and macro references in C/C++. The behavior of the preprocessing features …
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Hi all,
I failed to run dftb+ installed from mamba whether in ubuntu 18.04 LTS in my Windows laptop or in ubuntu 22.04 LTS in my Windows PC. In both cases, ubuntu was installed using WSL 2.
**He…
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**Description of the error**
Running the voronoi job fails to run with the following error.
```
Traceback (most recent call last):
File "C:\Users\xcb63893\PycharmProjects\MDANSE\MDANSE\Src\MDA…
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**Describe the bug**
Geometry optimization segfaults after the first iteration on the current git version of DFTB+.
**To Reproduce**
After trying a few more setups in trying to find a stable solu…
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**Describe the bug**
`Convergence.GradAMax` is ignored in geometry optimizations.
**To Reproduce**
1. One can use any input with the new geometry optimization driver. I attach one for H2O. [dftb_…
acroy updated
8 months ago
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Hello everyone,
I am doing most of my calculations using version 9.1 of cp2k, however I wanted to move to the newer 2023.2 version. I Installed this on the same machine using the same flags for the…
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**Describe the bug**
I am trying to run this example:
```
import numpy as np
import dftbplus
LIB_PATH = '/usr/local/lib/libdftbplus.so'
# DFTB+ conversion factors
# (according to prog/dft…
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Adding a simple job running API would be very helpfull for automation tasks. There are of course many possible ways of implementing this. API calls might look like:
```python
from TCutility import…
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Note: this is not an issue with the recent refactoring into ReadWrite classes, and is a completely separate issue to https://github.com/muon-spectroscopy-computational-project/pymuon-suite/issues/12. …
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Since the update to the openalexR library, I have not been able to fetch data anymore via the api. Formerly, this was the code that I used to get data:
```
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