Version 0.10.4 (07/09/2020) New Introduced a flag for keeping the Log files Fix Improve CP2K error reporting (#209) Version 0.10.3 (12/06/2020) New Added tests for generating the Sphinx documentation. Changed Replaced requirements.txt with .readthedocs.yml. Fixed the jupyter notebook in the documentation. Version 0.10.2 (12/06/2020) New Allow other cp2k executable: cp2k.sopt, cp2k.psmp, etc. Version 0.10.1 (09/06/2020) Changed Exposed InitRestart to the main QMFlows __init__.py file. Exchanged plams.init() / plams.finish() for qmflows.InitRestart in the qmflows.run() function. Store the cache.db file in the PLAMS working directory. Version 0.10.0 (XX/03/2020) Added Introduced the CP2KMM class for classical forcefield calculatio...
Ported documentation to sphinx and rewrote/restructured various sections (#72), the old documentatio...
Changelog Added Add support for Python 3.10 (backport #7102) (#7546) Changed Add support for Pyth...
Changed <ul> <li>Rename package to <strong>nano-qmflows</strong></li> ...
What's Changed MAINT: Update master branch after release (0.11.0) by @BvB93 in https://github.com/S...
0.11.0 (04/12/2020) New Print CP2K err/out files if the calculation fails (#150) Changed HDF5 sto...
Version 0.8.0 Changed Used pyyaml for the templates instead of JSON Updated documentation Test wiht...
What's Changed REL: Release Nano-QMFlows 0.12.1 by @BvB93 in https://github.com/SCM-NV/nano-qmflows...
New Allow to compute both alphas/betas derivative couplings simultaneusly (#275) Allow to compute m...
Version 0.4.0 (25/02/2019) Changed Moved all the functionality to build and analysis quantum dot st...
0.10.3 (09/10/2020) New <ul> <li>Template to create B3LYP computations (#269)</li>...
Added QMCPack workflow Added QE convergence workflow New databases such as ALIGNN-FF-DB, SNUMAT adde
A copy of the official version 9.1 release of CP2K, which includes QM/MM optimisations contributed b...
Bug fix release for the 2.4.x series. Most work on NiBabel so far has been by Matthew Brett (MB), Ch...
Added #192 Added software_version yml functionality #191 Added test software_versions.yml files for...
Ported documentation to sphinx and rewrote/restructured various sections (#72), the old documentatio...
Changelog Added Add support for Python 3.10 (backport #7102) (#7546) Changed Add support for Pyth...
Changed <ul> <li>Rename package to <strong>nano-qmflows</strong></li> ...
What's Changed MAINT: Update master branch after release (0.11.0) by @BvB93 in https://github.com/S...
0.11.0 (04/12/2020) New Print CP2K err/out files if the calculation fails (#150) Changed HDF5 sto...
Version 0.8.0 Changed Used pyyaml for the templates instead of JSON Updated documentation Test wiht...
What's Changed REL: Release Nano-QMFlows 0.12.1 by @BvB93 in https://github.com/SCM-NV/nano-qmflows...
New Allow to compute both alphas/betas derivative couplings simultaneusly (#275) Allow to compute m...
Version 0.4.0 (25/02/2019) Changed Moved all the functionality to build and analysis quantum dot st...
0.10.3 (09/10/2020) New <ul> <li>Template to create B3LYP computations (#269)</li>...
Added QMCPack workflow Added QE convergence workflow New databases such as ALIGNN-FF-DB, SNUMAT adde
A copy of the official version 9.1 release of CP2K, which includes QM/MM optimisations contributed b...
Bug fix release for the 2.4.x series. Most work on NiBabel so far has been by Matthew Brett (MB), Ch...
Added #192 Added software_version yml functionality #191 Added test software_versions.yml files for...
Ported documentation to sphinx and rewrote/restructured various sections (#72), the old documentatio...
Changelog Added Add support for Python 3.10 (backport #7102) (#7546) Changed Add support for Pyth...
Changed <ul> <li>Rename package to <strong>nano-qmflows</strong></li> ...