##############################################################################
# adaptiveMD: A Python Framework to Run Adaptive Molecular Dynamics (MD)
# Simulations on HPC Resources
# Copyright 2017 FU Berlin and the Authors
#
# Authors: Jan-Hendrik Prinz
# Contributors:
#
# `adaptiveMD` is free software: you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as
# published by the Free Software Foundation, either version 2.1
# of the License, or (at your option) any later version.
#
# This library is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with MDTraj. If not, see <http://www.gnu.org/licenses/>.
##############################################################################
from mongodb import StorableMixin
from task import DummyTask
class Resource(StorableMixin):
"""
Representation of a shared FS with attached execution resources
"""
def __init__(self, shared_path=None, wrapper=None):
super(Resource, self).__init__()
if shared_path is None:
shared_path = '$HOME/adaptivemd/'
self.shared_path = shared_path
if wrapper is None:
wrapper = DummyTask()
self.wrapper = wrapper
class AllegroCluster(Resource):
"""
The FUB Allegro cluster and its queues with shared FS on ``NO_BACKUP``
"""
def __init__(self, shared_path=None):
if shared_path is None:
shared_path = '$HOME/NO_BACKUP/adaptivemd/'
super(AllegroCluster, self).__init__(shared_path=shared_path)
def add_cuda_module(self):
"""
Add loading the CUDA module
"""
w = self.wrapper
w.pre.append(
'export MODULEPATH=/import/ag_cmb/software/modules:$MODULEPATH')
w.pre.append('module load cuda/7.5')
[docs]class LocalResource(Resource):
"""
Run tasks locally and store results in ``$HOME/adaptivemd/``
"""
pass