Research index
openpathsampling/openpathsampling: openpathsampling 1.7.0
Swenson, Prinz, Roet and 7 others
Zenodo (CERN European Organization for Nuclear Research)4 Oct 2024Open access
openpathsampling/openpathsampling: openpathsampling 1.7.0
Swenson, Prinz, Roet and 7 others · Zenodo (CERN European Organization for Nuclear Research) · 2024
Free to read at the publisher
You can read the abstract here, or the full text at the publisher.
Abstract
OpenPathSampling 1.7.0 contains several pieces of new functionality and some bug fixes. Most significant is probably the experimental new path tree functionality, which works with data stored from SimStore ("experimental" storage, now recommended for most use cases). Enhancements Add restart_at_step for ExternalEngine (for numeric filenames) (#1105) Custom PathDensityHistogram._add_ops_trajectory (#1154 #refactor) Volume shooting point selector (#1151) Experimental (beta) features SimStore performance improvements and fixes (#1157 #enhancement) New path tree (#1048 #enhancement) Bugs fixed Fix SQLStorageBackend.load_storable_function_table (#1153 #experimental) Fix histogram xvals (#1150) Miscellaneous improvements Let UUID determine equality for ensembles (#1155) Improvements to continuous integration / automated testing (#1149, #1156) Improvements to documentation (#1159)