v2.0.1rc patch to prevent slurm overloading

The program now decides to use gmx_seq grompp over gmx grompp over srun -n 1 gmx_mpi grompp. In this way it prevents as much as possible calling srun. If you make the swarm grompps with srun the program calls slurm 500 times in the lapse of a second to do a job that lasts less than a second. This can make the slurm server unstable and you might get an email from your sysadmin asking what is going on.

v2.0.0rc improved perfomance algorithm

v2.0.0rc (release candidate with missing ADP example and only parallel execution)

Features since v1.0.0

• Removed all dependencies except for numpy.
• Easier installation and execution.
• Performance boost with gromacs' -multidir @milafternoon
• Substantial code refactor removing the master-slave architecture.
• File rearrangement and clean-up of the repository.
• Addition of start-up directory for user convenience.

Tag before multidir was incorporated

This is the current state of the package before the incorporation of the multidir algorithm of Milosz Wieczor.

First version

v1.0.0

Lowered convergence parameter for proper convergence.