prefiltering for completed runs

    :param clean: bool, whether to delete residual files (to save disk space) or not (for debugging purposes)

    """

    import random

    jobs = filter_completed(jobs)

    with ProcessPoolExecutor(nproc) as executor:

        executor.map(run_gromacs, random.sample(jobs, k=len(jobs)))

    if clean:

        cleanup(jobs)

def filter_completed(jobs):

    completed = []

    for n, job in enumerate(jobs):

        structs_list, dyn_mdp, traj, gmx, alch = job

        m = traj.mod

        traj_alias = traj.ordering

        folder_name = '/'.join(m.topname.split('/')[:-1])

        os.chdir(folder_name)

        if '{tn}-dhdl.xvg'.format(tn=traj_alias) not in os.listdir(folder_name):

            completed.append(n)

            print("in mod {fname} skipping trajectory {tn}, already calculated".format(fname=folder_name,

                                                                                       tn=traj_alias))

    completed.sort(reverse=True)

    for i in completed:

        jobs.pop(i)

    return jobs

def read_quantity():

    """

    reads w_binsorter output