| 文件 | 最后提交记录 | 最后更新时间 |
|---|---|---|
Optical and transport data as elemental pseudo-inverse contributions (#892) * Added optical spectra from refractiveindex.info as composite features * Add mode as statistical feature, fixed typo in element name * Added the possibility to change the frequency range. * Added pure and pseudo-inversed transport properties from Ricci et al * Updated defaults and added tests for transport features * Slight update to get rid of useless from_preset * Moved optical and transport featurizer inside ElementProperty, updated the optical database, better use of files for restart * Removed print, used pre-commit * Updated documentation in utils * Updated documentation in utils * Removed calls to system executables * Use a folder to save csv files and untar optical database * Alpha was not correctly used * f-strings * Added citations * Added script to create optical database from the refractiveinfo repo * Added transport data for pure oxygen. Took the most stable phase of the Materials Project. * Make sure the index of the dataframe to be pseudo-inversed contains the composition as strings * Small bug fix * Updated isort version. * Updated some tests. * Handling the NaNs output by Composition featurizers. Tests need to be fixed after this. * Fix yaml safe load in optical data. * Reverted default of impute_nan to False. Advertise and recommend the future default in the meantime. * Fix for Z=119 issue. * Added tests for impute_nan. Some bug fixes. * Compressed MP transport data. * Ignore the transport csv file with git. * Missed impute_nan warnings. | 2 年前 |