Bas van Beek
Bas van Beek
Closes https://github.com/python/mypy/issues/10342 This PR allows `__init__` and `__new__` methods to return `NoReturn`, allowing for the annotation of classes that cannot be directly initialized (_e.g._ those that are defined in C...
**Description:** Conformer generation for monoatomic species seems to be incredible slow, the process taking multiple orders of magnitude longer than for molecules. For example, generating a conformer for monoatomic oxygen...
This PR changes `plams.init` from a function into a context manager. In addition to calling it as a normal function, as could be done previously, `plams.init` can now be used...
Python 3.10 newly add the `__call__` method to class- and staticmethods (xref [bpo-43682](https://bugs.python.org/issue43682)), which has had some unforeseen consequences for the `Result._replace_job_name` static method (_i.e._ raising whenever a job is...
This PR adds the `context` parameter to `Molecule.as_array`, allowing the latter to return a context manager. The purpose of this addition is to make interconverion between PLAMS molecules and NumPy...
After setting the GitHub `PYPI_TOKEN` [secret](https://docs.github.com/en/actions/reference/encrypted-secrets#creating-encrypted-secrets-for-an-organization), the package will now be automatically published to PyPi upon creating a release. Note that this is only triggered for full releases ([ref](https://docs.github.com/en/actions/reference/events-that-trigger-workflows#release)), so...
There are many reasons why a job can crash, one being a lack of appropiate environment variables (_e.g._ `$ADFHOME` for adf). We should probably mention this somewhere as a potential...
### Proposed new feature or change: xref https://github.com/numpy/numpy/pull/25039 and https://github.com/numpy/numpy/pull/24224 Aforementioned PRs have exposed a number of cases wherein the `np.long` re-introduction and shift to a new default int size...
The changes introduced in https://github.com/keleshev/schema/pull/268 include a call to `inspect.signature`, which was done under the assuption that this function could parse all callables. Unfortunetly this is not correct, as `inspect.signature`...
As of https://github.com/nlesc-nano/CAT/commit/de99e15addeb6736916f2d057fbbfccaa4778c4a (e.g. https://github.com/nlesc-nano/CAT/runs/8132805178?check_suite_focus=true) the pre-release tests show coordinate-related failures, presumably related to some change in the dev version of PLAMS. CI output ``` ============================= test session starts ==============================...