search

ssec-jhu / bluephos

automated computational tool streamlining the development and analysis of blue phosphorescent materials
BSD 3-Clause "New" or "Revised" License
1 stars 1 forks source link

Input filtering for completed work #43

Closed amitschang closed 2 months ago

amitschang commented 5 months ago

To prevent from repeated work, an option to filter the input list of ligands based on output tables is desired. It should be possible to electively use this filtering, as in some cases it may be desired to run early steps again (e.g. in case of config/model changes).

python -m bluephos.bluephos_pipeline --input-filter-reference /path/to/table [other options, ...]

is a possible implementation

xiangchenjhu commented 2 months ago

This feature was included in #67 and in reviewing