-
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…
-
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…
-
I'm trying to sort out the relationship of GHC rewrite rules and constructor wrappers. I have rules like
```
"reify/(:
conal updated
10 years ago
-
If a CASTEP 19.1 generated magres-V1.0 with more than 100 atoms of the same type is being parsed, the import fails with the error message `Error parsing file : Input matrix is not symmetric `.
From m…
-
**Describe the bug**
Fine-tuning of the `MP0b` model has failed on the main branch (edde9e9c00405c6b4a90ace371891fabeb7ba55e) but worked earlier on a386d997ae5675a9129d87cd53e2ce435871510a using the …
-
This issue handles the discussions and decisions that are taken in order to offer the functionality to recover from critical errors, adjust a workchain course based on less severe warnings etc.
A f…
-
I don't guess this is a bug, but the loop over 'max_shells' in ForceConstants._dipole_correction_init() is so slow as to be unusable ... is something wrong, or is this expected behavior? I have absolu…
-
When a benchmark is run, it generates a number of outputs: perflogs and environment logs. Those files have to be moved to an appropriate location (see #16 ), and then we'd like to provide some generic…
-
## 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…
-
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…