<commit_before>#!/usr/bin/env python

"""A kernel that creates a new ASCII file with a given size and name.
"""

__author__    = "Vivek <<EMAIL>>"
__copyright__ = "Copyright 2014, http://radical.rutgers.edu"
__license__   = "MIT"

from copy import deepcopy

from radical.ensemblemd.exceptions import ArgumentError
from radical.ensemblemd.exceptions import NoKernelConfigurationError
from radical.ensemblemd.kernel_plugins.kernel_base import KernelBase

# ------------------------------------------------------------------------------
#
_KERNEL_INFO = {
    "name":         "md.gromacs",
    "description":  "Creates a new file of given size and fills it with random ASCII characters.",
    "arguments":   {"--grompp=":
                        {
                            "mandatory": True,
                            "description": "Input parameter filename"
                        },
                    "--topol=":
                        {
                            "mandatory": True,
                            "description": "Topology filename"
                        }
                    },
    "machine_configs":
    {
        "*": {
            "environment"   : {"FOO": "bar"},
            "pre_exec"      : [],
            "executable"    : "python",
            "uses_mpi"      : True
        },

        "xsede.stampede":
        {
            "environment" : {},
            "pre_exec" : ["module load TACC","module load intel/15.0.2","module load boost","module load cxx11","module load gromacs","module load python"],
            "executable" : ["python"],
            "uses_mpi"   : True
        },

        "epsrc.archer":<commit_msg>gromacs module change on stampede<commit_after>#!/usr/bin/env python

"""A kernel that creates a new ASCII file with a given size and name.
"""

__author__    = "Vivek <<EMAIL>>"
__copyright__ = "Copyright 2014, http://radical.rutgers.edu"
__license__   = "MIT"

from copy import deepcopy

from radical.ensemblemd.exceptions import ArgumentError
from radical.ensemblemd.exceptions import NoKernelConfigurationError
from radical.ensemblemd.kernel_plugins.kernel_base import KernelBase

# ------------------------------------------------------------------------------
#
_KERNEL_INFO = {
    "name":         "md.gromacs",
    "description":  "Creates a new file of given size and fills it with random ASCII characters.",
    "arguments":   {"--grompp=":
                        {
                            "mandatory": True,
                            "description": "Input parameter filename"
                        },
                    "--topol=":
                        {
                            "mandatory": True,
                            "description": "Topology filename"
                        }
                    },
    "machine_configs":
    {
        "*": {
            "environment"   : {"FOO": "bar"},
            "pre_exec"      : [],
            "executable"    : "python",
            "uses_mpi"      : True
        },

        "xsede.stampede":
        {
            "environment" : {},
            "pre_exec" : ["module load TACC","module load intel/15.0.2","module load boost","module load gromacs","module load python"],
            "executable" : ["python"],
            "uses_mpi"   : True
        },

        "epsrc.archer":
{'fraction_non_alphanumeric': 0.16114457831325302, 'fraction_numerical': 0.005421686746987952, 'mean_word_length': 1.4082668600435098, 'pattern_counts': {'":': 28, '<': 7, '<?xml version=': 0, '>': 7, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '410386', 'n_tokens_mistral': 891, 'n_tokens_neox': 847, 'n_words': 207}