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I think configuring a project with `setup` and bare `cmake` should lead to the exact same result, but this is not currently the case:
1. `setup` sets compilers as `FC=gfortran cmake`. I think it is b…
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### Motivation
Optuna drops Python 3.6 from v3.1, so we can use `__future__.annotations`, which simplifies the code base. See [PEP 563](https://peps.python.org/pep-0563/), [PEP584](https://peps.pyt…
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I've noticed issues like this before, but the problem became clearer when performing the 1000x runs for #1067. Of the 1000x runs which should have been independent, fully 30% were carbon copy reprodu…
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Add nix packages [here](https://github.com/NixOS/nixpkgs/tree/nixos-unstable/pkgs/applications/science/chemistry)
Most of these packages have conda
- [ ] jarvis-tools
- [ ] alignn
- [ ] quantu…
knc6 updated
7 months ago
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I noticed that the Br.upf file for the ccECP pseudo:
https://pseudopotentiallibrary.org/recipes/Br/ccECP/Br.upf
has one local component and two non local,
while the parametrised pseudo (e.g., https…
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**Describe the bug**
Jaron's ( @jtkrogel ) validation work #3082 for the new batched DMC driver has unearthed problems in DMC equilibration that are also present in the older CPU code. This indicat…
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**Describe the bug**
Cusp correction (in the CASINO way, for all-electron calculations, with a GTO basis set) only works if atoms of same type are consecutive. For instance, if I give the input of a …
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Hi I know this isn't the HMC5883 but your repo was ported to [QMC5883](https://github.com/skaringa/hmc5883-gas-counter/network/members) so i figured you might understand this error as well.
`File "…
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0-8-4 updated
6 months ago
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## Description
A segmentation fault occurs on MacOS when lightgbm and pytorch are both installed, depending on the order of imports.
Possibly related: #4229
## Reproducible example
To repr…