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Some ideas to get started with
Pre docathon
- [x] update function/variable names (especially in comments/docs examples) both workflow and expyre [NB]
- [ ] check if `@iloop` works cleanly with…
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## Problem
I have noticed that I can't build that public branch with gcc-14 on an ARM Mac. Tried on commit 7c428af0fb8b60f73051720c24e9a40ee5484a1c
Compiler & OS versions:
- `gcc (Homebrew GCC 1…
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I don't like to recommend creating new classes where a Python built-in will do fine...
but looking at this return section of `get_block` (and the corresponding `out_fmt` parameter)
https://githu…
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For an accurate historical analysis of license models, one should record the license of the individual codes as a function of time, rather than just stating the license that a code has today.
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**Describe the bug**
When trying to load a file like https://raw.githubusercontent.com/muon-spectroscopy-computational-project/muon-galaxy-tools/92b7688a0d7a74028896a42be6f430ce07735d51/pm_muairss_wr…
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This script fails:
```
import pybel
mymol=pybel.readstring('smi','CCOC(=O)C')
mymol.addh()
mymol.make3D()
print mymol.write(format='mol2')
```
```
Traceback (most recent call last):
File "…
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Broad improvements needed to coverage:
- [ ] Unit tests
- [ ] Integration tests
- [x] Include Windows in CI
Specific improvements to existing tests:
- [x] use TestCase.assertRaises with a speci…
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Dear developers. It would be very nice to make this code compatible with FHI-AIMS (or other codes through ASE). Many thanks, Aron
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## Large usage MD codes
- [ ] [LAMMPS + variants](https://github.com/UCL-ARC/hpc-spack/issues/44#issuecomment-2179076165): https://github.com/UCL-RITS/rcps-buildscripts/issues/575
- [ ] CP2K: http…
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Hi Nick,
I am working with NEB calculations with siesta/flos and siesta/ASE (**https://wiki.fysik.dtu.dk/ase/ase/neb.html**).
As you may know, ASE is a set of python codes that links to different c…