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Having docs build both the latest tag and the current checkout has been a continual source of pain, the latest version being in https://github.com/cclib/cclib/pull/1438/commits/4ecbf355c7855efe7a34fb8…
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Dear All,
I am using Gausssum to plot dos/pdos of my cluster.
I have actually installed the most updated version of Gausssum (3.0.2) and accordingly cclib should be the most updated version.
But wh…
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Hi -
I was looking to retrieve forces from Orca logfiles and noticed https://cclib.github.io/data_notes.html#grads describes `grads` as corresponding to forces. However, looking at the parser - ht…
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(this is moved from cclib/cclib.github.io#19)
This could go in the docs somewhere.
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Hello, I am trying to flash a CC2531 dongle with an ESP32-WROOM programmed via the Arduino IDE CCLib example.
Getting the chip information with cc_info.py works as expected:
```
Chip information:…
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This issue is inspired by a hotfix I quickly wrote to solve a strange openbabel import error, but I thought it was worth a wider discussion because of a few more issues that are worth addressing.
C…
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```python
from ase.build import bulk
from xtb_ase import XTB, XTBProfile
atoms = bulk("Cu")
profile = XTBProfile(["xtb", "--opt"])
atoms.calc = XTB(profile=profile)
atoms.get_potential_energ…
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Confusion about what units you're getting back abounds (#707, #810, #998) and sometimes we do the wrong thing (#1068). http://cclib.github.io/data.html is not enough. Neither is https://github.com/c…
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Hi here.
I was forced to relink `gpatch` from `/usr/local/Cellar/gpatch/2.7.6/bin/patch` to `/usr/bin/patch` on my macOS Ventura 13.6.7 because of errors during installation of several packages:
…
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Thanks to @jvalegre for proving the attached file which fails to parse with the following:
[TS.log.log.zip](https://github.com/cclib/cclib/files/12506050/TS.log.log.zip)
```
Attempting to read …