DicePlayer/diceplayer/__main__.py

import argparse
import os
import pickle
import shutil
import sys

import setproctitle

from diceplayer.DPpack.Player import Player
from diceplayer.DPpack.Utils.Misc import *

__VERSION = "v0.0.1"
os.nice(+19)
setproctitle.setproctitle("diceplayer-{}".format(__VERSION))

if __name__ == "__main__":
    ####  Read and store the arguments passed to the program  ####
    ####  and set the usage and help messages                 ####

    parser = argparse.ArgumentParser(prog="Diceplayer")
    parser.add_argument(
        "-c", "--continue", dest="opt_continue", default=False, action="store_true"
    )
    parser.add_argument(
        "-v", "--version", action="version", version="diceplayer-" + __VERSION
    )
    parser.add_argument(
        "-i", "--input",
        dest="infile",
        default="control.yml",
        metavar="INFILE",
        help="input file of diceplayer [default = control.in]"
    )
    parser.add_argument(
        "-o", "--output",
        dest="outfile",
        default="run.log",
        metavar="OUTFILE",
        help="output file of diceplayer [default = run.log]"
    )
    ## Study the option of a parameter for continuing the last process via data from control.in and run.log files

    args = parser.parse_args()

    ####  Open OUTFILE for writing and print keywords and initial info

    try:

        if args.opt_continue and os.path.exists(args.outfile):

            save = pickle.load(open("latest-step.pkl", "rb"))

            if os.path.isfile(args.outfile + ".backup"):
                os.remove(args.outfile + ".backup")

            os.rename(args.outfile, args.outfile + ".backup")
            outfile = open(args.outfile, "w", 1)

        elif os.path.exists(args.outfile):
            os.rename(args.outfile, args.outfile + ".backup")
            outfile = open(args.outfile, "w", 1)
        else:
            outfile = open(args.outfile, "w", 1)

    except Exception as err:
        sys.exit(err)

    try:

        if os.path.exists(args.infile):
            infile = open(args.infile, "r")

    except Exception as err:
        sys.exit(err)

    ####  Read and check the keywords in INFILE

    player = Player(infile, outfile)

    player.read_keywords()

    player.check_keywords()
    player.print_keywords()

    if args.opt_continue:
        player.initcyc = save[0] + 1
        player.system = save[1]
    else:
        player.initcyc = 1
        player.read_potential()

    ####  Check whether the executables are in the path
    ####		and print potential to Log File

    player.check_executables()

    player.print_potential()

    ####  Bring the molecules to standard orientation and prints info about them

    for i in range(len(player.system.molecule)):

        player.outfile.write(
            "\nMolecule type {} - {}:\n\n".format(
                i + 1, player.system.molecule[i].molname
            )
        )
        player.system.molecule[i].print_mol_info(player.outfile)
        player.outfile.write(
            "    Translating and rotating molecule to standard orientation..."
        )
        player.system.molecule[i].standard_orientation()
        player.outfile.write(" Done\n\n    New values:\n")
        player.system.molecule[i].print_mol_info(player.outfile)

    player.outfile.write(90 * "=")
    player.outfile.write("\n")

    if not args.opt_continue:
        make_simulation_dir()
    else:
        simdir = "simfiles"
        stepdir = "step{:02d}".format(player.initcyc)
        if os.path.exists(simdir + os.sep + stepdir):
            shutil.rmtree(simdir + os.sep + stepdir)

    ####  Open the geoms.xyz file and prints the initial geometry if starting from zero

    if player.initcyc == 1:
        try:
            path = "geoms.xyz"
            geomsfh = open(path, "w", 1)
        except EnvironmentError as err:
            sys.exit(err)
        player.system.print_geom(0, geomsfh)
        geomsfh.write(40 * "-" + "\n")
    else:
        try:
            path = "geoms.xyz"
            geomsfh = open(path, "a", 1)
        except EnvironmentError as err:
            sys.exit(err)

    player.outfile.write("\nStarting the iterative process.\n")

    ## Initial position (in Bohr)
    position = player.system.molecule[0].read_position()

    ## If restarting, read the last gradient and hessian
    # if player.initcyc > 1:
    # 	if player.qmprog in ("g03", "g09", "g16"):
    # 		Gaussian.read_forces("grad_hessian.dat")
    # 		Gaussian.read_hessian_fchk("grad_hessian.dat")

    # if player['qmprog'] == "molcas":
    # Molcas.read_forces("grad_hessian.dat")
    # Molcas.read_hessian("grad_hessian.dat")

    ###
    ###  Start the iterative process
    ###

    player.outfile.write("\n" + 90 * "-" + "\n")

    for cycle in range(player.initcyc, player.initcyc + player.maxcyc):

        player.outfile.write("{} Step # {}\n".format(40 * " ", cycle))
        player.outfile.write(90 * "-" + "\n\n")

        make_step_dir(cycle)

        ####
        ####  Start block of parallel simulations
        ####

        player.dice_start(cycle)

        ###
        ###  End of parallel simulations block
        ###

        ## After ASEC is built, compress files bigger than 1MB
        for proc in range(1, player.nprocs + 1):
            path = "simfiles"+os.sep+"step{:02d}".format(cycle) + os.sep + "p{:02d}".format(proc)
            compress_files_1mb(path)

        ###
        ###  Start QM calculation
        ###

        player.gaussian_start(cycle, geomsfh)

        player.system.print_geom(cycle, geomsfh)
        geomsfh.write(40 * "-" + "\n")

        player.outfile.write("\n+" + 88 * "-" + "+\n")

        pickle.dump([cycle, player.system], open("latest-step.pkl", "wb"))
    ####
    ####  End of the iterative process
    ####

    ## imprimir ultimas mensagens, criar um arquivo de potencial para ser usado em eventual
    ## continuacao, fechar arquivos (geoms.xyz, run.log, ...)

    player.outfile.write("\nDiceplayer finished normally!\n")
    player.outfile.close()
####
####  End of the program
####