Update to 7.8 (#50) Fix COSMO results parsing. Checked unit and integration tests. Updated reference files to 7.8.1. Fixed linting. Changed documentation. Changed version. Fixed epsilon type in cosmo. Added parsing of solvent and source in cosmo parsing. Added more information for checking changes in dev_script/generate_output_files.py. Added possibility to set solvent and refind in define parameters and in add_cosmo method of Control. Updated reference files. Fixed lowercase for solvents. Added tests for cosmo solvents. Updated reference files for integration tests. Added test for bad solvent name. Added test for cosmo predefined solvent. Added deps for docs generation. Fixed intersphinx_mapping for new versions of sphinx. Updated documentation. Fixed missing data file (added init.py in the directory).
Update to 7.8 (#50)
Fix COSMO results parsing.
Checked unit and integration tests. Updated reference files to 7.8.1.
Fixed linting.
Changed documentation. Changed version.
Fixed epsilon type in cosmo. Added parsing of solvent and source in cosmo parsing. Added more information for checking changes in dev_script/generate_output_files.py. Added possibility to set solvent and refind in define parameters and in add_cosmo method of Control. Updated reference files.
Fixed lowercase for solvents. Added tests for cosmo solvents.
Updated reference files for integration tests.
Added test for bad solvent name.
Added test for cosmo predefined solvent.
Added deps for docs generation. Fixed intersphinx_mapping for new versions of sphinx.
Updated documentation.
Fixed missing data file (added init.py in the directory).
高效高精度 DFT 与量化软件,适用于大分子体系基态、激发态与性质快速计算
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