-
When using the AIRSS code with spin-polarized DFT calculations, the resulting ShelX `.res` files contain spin values. However, `ResParser` is unable to read these `.res` files with spin values.
Er…
-
ReFrame has changed how parameterised tests are specified in more recent versions and existing tests need to be updated to use the new syntax. Documentation on the new syntax can be found at:
https…
-
I'm reporting this in regards to doing CASTEP geometry optimisations thorough workflow, and having issues with the output structures. Specifically, it seems the output structures do not fully correspo…
-
In very specific cases the `euphonic-dispersion`, `euphonic-intensity-map` and `euphonic-powder-map` tests have been found to fail on the Github actions MacOS runners. This was discovered in #189 , de…
-
I have noticed the parsing of CASTEP outputs from geometry optimisations fail on parsing charges from the file. This prevents the whole file from being parsed and published.
code: Castep v21.11, ca…
-
Rewrite interfaces to dft calculators (e.g. castep.evaluate_op) into classes inheriting from ASE calculator. Workflows may then be calculator agnostic by using the generic calculator. And choose diff…
-
The extended XYZ files generated by ASE for the allpos file in pm_muairss_write fail the `extxyz` metadata checks in Galaxy.
If auto-detected after tool run, number of structures remains at 0 (defa…
-
Not sure if this is a problem with Soprano or with the pymuon-suite ReadWrite classes
```
/mnt/c/Users/qci88181/Documents/Muons/pymuon-suite/.venv3.8_wsl/lib/python3.8/site-packages/soprano/collec…
-
Hello, I installed phonopy via conda, and first ran `pytest` to check everything out. It had a couple warnings but also failed two tests: `test_get_supercell_Cr` and `test_get_primitive_convcell_Cr`. …
-
[Ab initio random structure searching (AIRSS)](https://airss-docs.github.io) run creates a directory of `.res` result files describing final structures and some high-level properties like Pressure, Vo…