#!/usr/bin/env python # -*- coding: utf-8 -*- #*********************************************************************** # This file is part of OpenMolcas. * # * # OpenMolcas is free software; you can redistribute it and/or modify * # it under the terms of the GNU Lesser General Public License, v. 2.1. * # OpenMolcas is distributed in the hope that it will be useful, but it * # is provided "as is" and without any express or implied warranties. * # For more details see the full text of the license in the file * # LICENSE or in . * # * # Copyright (C) 2015-2018, Ignacio Fdez. Galván * #*********************************************************************** from __future__ import (unicode_literals, division, absolute_import, print_function) try: from six import text_type except ImportError: text_type = str import sys sys.dont_write_bytecode = True warning = '' stamp = 'd41d8cd98f00b204e9800998ecf8427e' def main(my_name): if sys.hexversion < 0x03000000: if sys.hexversion < 0x02070000: return("Python 2.7 or newer is required to run this program.") else: if sys.hexversion < 0x03040000: return("Python 3.4 or newer is required to run this program.") import os import os.path import codecs import argparse import hashlib # Default signal handlers from signal import signal, SIGPIPE, SIG_DFL signal(SIGPIPE, SIG_DFL) # Unbuffered output, and utf8 encoding # TODO: use binary streams throughout to get rid of encoding troubles? sys.stdout = os.fdopen(sys.stdout.fileno(), 'wb', 0) sys.stderr = os.fdopen(sys.stderr.fileno(), 'wb', 0) try: sys.stdout = codecs.getwriter('utf-8')(sys.stdout.buffer) sys.stderr = codecs.getwriter('utf-8')(sys.stderr.buffer) except AttributeError: sys.stdout = codecs.getwriter('utf-8')(sys.stdout) sys.stderr = codecs.getwriter('utf-8')(sys.stderr) with open(my_name, 'rb') as thisfile: stamp = hashlib.md5(thisfile.read()).hexdigest() if ('PYMOLCAS_STARTED' not in os.environ): if (warning): print(warning) os.environ['PYMOLCAS_STARTED'] = '' # Define this as the driver, so scripts can use the same driver # (if there is a directory name, we should use the full path) if (os.path.dirname(sys.argv[0])): os.environ['MOLCAS_DRIVER'] = my_name else: os.environ['MOLCAS_DRIVER'] = sys.argv[0] # Command-line arguments parser = argparse.ArgumentParser(formatter_class=lambda prog: argparse.HelpFormatter(prog,max_help_position=42,width=120)) parser.add_argument('-s', '--setup', help='set up a custom molcasrc file with useful environment variables', action='store_true') parser.add_argument('-env', '--environment', help='display information about environment', action='store_true') parser.add_argument('-clean', '--clean_scratch', help='clean scratch area after calculation', action='store_true') parser.add_argument('-new', '--new_scratch', help='clean scratch area before calculation', action='store_true') parser.add_argument('-old', '--old_scratch', help='reuse scratch area (default)', action='store_true') parser.add_argument('-ign', '--ignore_environment', help='run ignoring resource files', action='store_true') parser.add_argument('-val', '--validate', help='validate input only (dry run)', action='store_true') parser.add_argument('-np', '--nprocs', help='number of parallel (MPI) processes', type=int) parser.add_argument('-nt', '--nthreads', help='number of (OpenMP) threads per process', type=int) parser.add_argument('-v', '--version', help='print version of the driver', action='store_true') parser.add_argument('-o', '--output', help='redirect output stream to FILE', metavar='FILE') parser.add_argument('-e', '--error', help='redirect error stream to FILE', metavar='FILE') parser.add_argument('-oe', '-eo', '--outputerror', help='redirect output and error streams to FILE', metavar='FILE') parser.add_argument('-f', '--files', help='redirect output/error streams to standard files (*.log and *.err)', action='store_true') parser.add_argument('-b', '--buffer', help='buffer size for input/error files (-1: default, 0: none, 1: line, n: n bytes)', type=int, default=-1) parser.add_argument('--banner', help='print banner (includes version and compilation info)', action='store_true') parser.add_argument('--not-here', help='do not try to find MOLCAS in the current directory (and parents)', action='store_true') parser.add_argument('-l', '--license', help=argparse.SUPPRESS or 'check if there is a valid license', action='store_true') parser.add_argument('filename', help='input file or script', nargs='?', metavar='input_file | script') parser.add_argument('extra', help='additional arguments passed to the script', nargs=argparse.REMAINDER, metavar='...') parser.usage = '{0} [options] [input_file | script ...]'.format(parser.prog) args = vars(parser.parse_args()) from molcas_aux import find_molcas, find_sources, attach_streams, dotmolcas, get_utf8, set_utf8 from molcas_wrapper import Molcas_wrapper, MolcasException # Checking for version right at the beginning, in case MOLCAS cannot be found if (get_utf8('MOLCAS', default='') == ''): set_utf8('MOLCAS', '/usr/share/openmolcas') if (args['version']): print('python driver version = {0}'.format(Molcas_wrapper.version)) print('(after the original perl EMIL interpreter of Valera Veryazov)') return(0) if (args['setup']): args['filename'] = 'setup' xbin_list={} find_molcas(xbin_list, here=(not args['not_here'])) find_sources() # If this a program defined in xbin, call it import subprocess if (args['filename'] in xbin_list): target = xbin_list[args['filename']] print('"{0}" aliased to {1}'.format(args['filename'], target)) command = '{0} {1}'.format(args['filename'], args['extra']) command = [target] + args['extra'] return(subprocess.call(command)) # If this is not calling a program in sbin, pass the extra options to the main program # Unfortunately we cannot use Molcas.in_sbin yet, because Molcas is not initialized if (args['filename']): # Specifically, verify should work with the default environment if (args['filename'] == 'verify'): args['ignore_environment'] = True if (args['extra']): in_sbin = False for path in ['MOLCAS', 'OPENMOLCAS_SOURCE', 'MOLCAS_SOURCE']: filetest = os.path.join(os.environ[path], 'bin', args['filename']) if (os.path.isfile(filetest) and os.access(filetest, os.X_OK)): in_sbin = True if (not in_sbin): for k,v in vars(parser.parse_args(args['extra'])).items(): if (v): args[k] = v if args['outputerror']: args['output'] = args['outputerror'] args['error'] = args['outputerror'] # Define environment variables according to input arguments if (args['nprocs']): os.environ['MOLCAS_NPROCS'] = text_type(args['nprocs']) if (args['nthreads']): os.environ['MOLCAS_THREADS'] = text_type(args['nthreads']) if (args['clean_scratch']): os.environ['MOLCAS_KEEP_WORKDIR'] = 'NO' if (args['new_scratch']): os.environ['MOLCAS_NEW_WORKDIR'] = 'YES' if (args['old_scratch']): os.environ['MOLCAS_NEW_WORKDIR'] = 'NO' # Initialize the system if (args['files'] and args['filename']): fn = os.path.splitext(args['filename'])[0] if (not args['output']): args['output'] = '{0}.log'.format(fn) if (not args['error']): args['error'] = '{0}.err'.format(fn) try: Molcas = Molcas_wrapper(warning=warning, stamp=stamp, validate=args.get('validate')) except MolcasException as message: print(text_type(message), file=sys.stderr) return(1) if (not args['ignore_environment']): Molcas.read_environment() if (args['environment']): Molcas.show_environment() return(0) if (args['banner']): Molcas.print_banner() return(0) if (args['license']): rc = Molcas.check_license() if (rc is None): print('molcas.exe not found') elif (rc): print('The license is expired, missing or not valid') else: print('The license is valid') if (Molcas.licensee): print('Licensed to {0}'.format(Molcas.licensee)) return(0) if (not args['filename']): parser.description = 'MOLCAS has been found at {0}'.format(Molcas.molcas) parser.print_help() return(0) else: # could this be a program from sbin? if (Molcas.in_sbin(args['filename'])): # make sure calls to "molcas" use this file try: rc = Molcas.run_sbin([args['filename']] + args['extra']) if (rc is not None): return(rc) except KeyboardInterrupt: return(1) # if not, it must be an input file try: attach_streams(output=args['output'], error=args['error'], buffer_size=args['buffer']) except IOError as e: print(text_type(e), file=sys.stderr) return(1) try: Molcas.read_input(args['filename']) if (args['validate']): Molcas.validate() else: Molcas.auto() except MolcasException as message: print(text_type(message), file=sys.stderr) # Skip verification with unsupported features if ('Unknown module' in text_type(message)): Molcas.rc = '_RC_NOT_AVAILABLE_' else: Molcas.rc = '_RC_JOB_KILLED_' except KeyboardInterrupt: for f in [sys.stdout, sys.stderr]: print('\nInterrupted by user\n', file=f) Molcas.rc = '_RC_JOB_KILLED_' return(Molcas.rc_num) # Run pymolcas if not called via import if (__name__ == '__main__'): from molcas_aux import which f = which(sys.argv[0]) if (f is None): f = sys.argv[0] sys.exit(main(f))