quacc – The Quantum Accelerator ...

• Main Author: Rosen, Andrew
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2024
• Subjects: Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.10881841; https://zenodo.org/doi/10.5281/zenodo.10881841

[0.7.2] Changed Calculator executable commands are now str type instead of Path Removed slowconv from the default parameters of the ORCA recipes The Q-Chem calculator now uses the TaskDoc from emmet in its results attribute Fixed Fixed user setting of logger level Fixed a glob-based issue with copy_decompress_files What's Changed Rename _base functions to be interpretable by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1923 Rename _base functions by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1924 Update logging in init.py by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1926 Use PESCalculator in m3gnet by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1927 Remove duplicate default_dtype by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1928 Sourcery autofixes by @Andrew-S-Rosen in https://github.com/Quantum-Accelerators/quacc/pull/1930 Log the calculation scratch and results directory by ... : Please cite this work as follows if you use quacc. ...