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Scientific Software
MDANSE
Commits
0f17e512
Commit
0f17e512
authored
May 03, 2017
by
eric pellegrini
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Merge branch 'release-1.0.11'
parents
83c32ee2
f637c1b2
Pipeline
#1681
passed with stages
in 13 minutes and 52 seconds
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CHANGELOG
CHANGELOG
+4
-0
MDANSE/__init__.py
MDANSE/__init__.py
+4
-1
MDANSE/__init__.py~
MDANSE/__init__.py~
+66
-0
MDANSE/__pkginfo__.py
MDANSE/__pkginfo__.py
+1
-1
No files found.
CHANGELOG
View file @
0f17e512
version 1.0.11
-------------
* bug fix when converting MS trajectories due to a too small value for recursionlimit parameter
version 1.0.10
-------------
* bug fix due to missing import in ElementsDatabaseEditor
...
...
MDANSE/__init__.py
View file @
0f17e512
...
...
@@ -30,6 +30,9 @@ Created on Mar 26, 2015
:author: Eric C. Pellegrini
'''
import
sys
sys
.
setrecursionlimit
(
10000
)
import
os
import
warnings
warnings
.
filterwarnings
(
"ignore"
)
...
...
@@ -60,4 +63,4 @@ userDefinedAtoms = glob.glob(os.path.join(PLATFORM.application_directory(), 'mm
for
atomFile
in
userDefinedAtoms
:
atomName
=
os
.
path
.
basename
(
atomFile
)
if
not
ELEMENTS
.
has_element
(
atomName
):
ELEMENTS
.
add_element
(
atomName
)
\ No newline at end of file
ELEMENTS
.
add_element
(
atomName
)
MDANSE/__init__.py~
0 → 100644
View file @
0f17e512
#MDANSE : Molecular Dynamics Analysis for Neutron Scattering Experiments
#------------------------------------------------------------------------------------------
#Copyright (C)
#2015- Eric C. Pellegrini Institut Laue-Langevin
#BP 156
#6, rue Jules Horowitz
#38042 Grenoble Cedex 9
#France
#pellegrini[at]ill.fr
#goret[at]ill.fr
#aoun[at]ill.fr
#
#This library 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 this library; if not, write to the Free Software
#Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
'''
Created on Mar 26, 2015
:author: Eric C. Pellegrini
'''
import sys
sys.setrecursionlimit(10000)
import os
import warnings
warnings.filterwarnings("ignore")
from __pkginfo__ import __version__, __author__, __date__
from MDANSE.Logging.Logger import LOGGER
from MDANSE.Core.Platform import PLATFORM
from MDANSE.Core.ClassRegistry import REGISTRY
from MDANSE.Data.ElementsDatabase import ELEMENTS
import MDANSE.Framework
PLATFORM.create_directory(PLATFORM.macros_directory())
# MMTK imports.
from MMTK import Database
# The default database is still the MMTK one
Database.path.append(os.path.join(PLATFORM.package_directory(), 'Data'))
Database.path.append(os.path.join(PLATFORM.application_directory(), 'mmtk_database'))
# Update the database with user defined atom entries
import glob
userDefinedAtoms = glob.glob(os.path.join(PLATFORM.application_directory(), 'mmtk_database','Atoms','*'))
for atomFile in userDefinedAtoms:
atomName = os.path.basename(atomFile)
if not ELEMENTS.has_element(atomName):
ELEMENTS.add_element(atomName)
MDANSE/__pkginfo__.py
View file @
0f17e512
__version__
=
"1.0.1
0
"
__version__
=
"1.0.1
1
"
__date__
=
"05-04-2017"
...
...
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