openpathsampling/openpathsampling: openpathsampling 1.7.0
openpathsampling/openpathsampling: openpathsampling 1.7.0
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)
- Utrecht University Netherlands
- Memorial Sloan Kettering Cancer Center United States
- Open Molecular Software Foundation United States
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