Release Notes¶
v 1.1.8 December 2022¶
General Notes¶
A workaround for an erratic bug with an error message “Error -3 while decompressing data: invalid stored block lengths” has been implemented.
Minor bug fixing
Cube Updates¶
Trajectory file upload/download to the Orion API has been improved. The workaround addresses an erratic bug in which a ligand would fail in STMD with an error message “Error -3 while decompressing data: invalid stored block lengths”
v 1.1.7 September 2022¶
General Notes¶
Minor bug fixing
Cube Updates¶
Bug in building the MDComponent object from the input molecule has been fixed.
v 1.1.6 June 2022¶
General Notes¶
Add new Cube for checking the wall clock time of production runs
G4/G5 AWS instances support for OpenMM/GROMACS
Minor bug fixing
New Cubes¶
MDSpeedChecker Cube. This Cube estimates the wall clock time a production run will require and if the estimated time exceeds the 12 hour time limit, the Cube will fail the job.
Cube Updates¶
All Cubes have been updated for improved exception handling.
v 1.1.5 April 2022¶
General Notes¶
New Cubes for Long Trajectory MD support; these are Cubes to enable iterative Floes.
Package dependencies update
Minor bug fixing
New Cubes¶
MDProxyCube. The MD Proxy Cube runs chunks of MD simulations in cycles till the desired total MD running time has been reached
MDRecoveryRestartProxyCube. This Cube is able to restart or recover a previously run long MD simulation. It is used in association with the MD proxy cube.
Cube Updates¶
All the MD Cubes are by default pinning g3 spot instances to improve reliability.