Sebastian Ehlert
Sebastian Ehlert
Checklist - [x] Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml". - [x] License file is packaged (see [here](https://github.com/conda-forge/staged-recipes/blob/5eddbd7fc9d1502169089da06c3688d9759be978/recipes/example/meta.yaml#L64-L73) for an example). - [x] Source is...
### Context This theme supports a subset of languages available with sphinx (https://www.sphinx-doc.org/en/master/usage/configuration.html#confval-language), especially for variants like `pt`, `pt_BR`, and `pt_PT` only a single language `pt` is supported by the...
Trying to test LBFGS++ on Linux/ppc64le leads to the example programs in this repository hanging. Test log ``` + set -ex + for i in 'examples/*.cpp' + /home/conda/feedstock_root/build_artifacts/lbfgspp_1656534905612/_test_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehol/bin/powerpc64le-conda-linux-gnu-c++ -fvisibility-inlines-hidden -std=c++17...
Having a general getter in the C-API would allow to retrieve values from opaque types. Since the actual type is unknown, the storage location the value should be written to...
The DFT-D4 project has been stable for a while now, still I'm looking for contributors and maintainers to ensure the project remains healthy in the future. This project will continue...
- [ ] printout for stdout - [ ] C-API call - [ ] Python-API call
Currently we only have a very rudimentary C header, which will probably also work more or less in C++, however a proper C++ header including classes to handle the resource...
`dftd4` should become aware of the possibility to work with QCSchema JSON. Either by detecting that the filetype a `structure_type` was created from is `filetype%qcschema` and automatically enabling the corresponding...
**Is your feature request related to a problem? Please describe.** API objects handling damping parameters are currently opaque, *i.e.* once created it is unknown which damping parameters they actually contain....
The documentation of the Python API is currently not hosted anywhere. It could either be deployed along with the GH actions workflow or hosted separately at readthedocs. Thanks to @hoelzerC...