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Scientific Software
MDANSE
Commits
62c424a7
Commit
62c424a7
authored
Nov 28, 2016
by
eric pellegrini
Browse files
Merge tag '1.0.4.rc3' into develop
version 1.0.4.rc3
parents
ab92e3ab
7c0d220c
Pipeline
#1198
passed with stages
in 19 minutes and 58 seconds
Changes
4
Pipelines
1
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BuildServer/Debian/DEBIAN/control
View file @
62c424a7
Package: mdanse
Version: 1.0.0
Architecture: amd64
Depends: python-wxmpl, pyro, python-vtk
Depends:
python-setuptools,
python-wxmpl, pyro, python-vtk
Section: Science
Priority: optional
Installed-Size: 1000
...
...
CHANGELOG
View file @
62c424a7
version 1.0.4.rc2
----------------
* bug fix in debian packager: add the python-setuptools dependency
* improved LAMMPS converter: the parsing of the config file is more tolerance in term of required keyword format
version 1.0.4.rc2
----------------
* added support for gitflow bugfix branch to gitlab config file
...
...
MDANSE/Framework/Jobs/LAMMPS.py
View file @
62c424a7
...
...
@@ -81,21 +81,21 @@ class LAMMPSConfigFile(dict):
for
i
,
line
in
enumerate
(
lines
):
if
self
[
'n_atoms'
]
is
None
:
m
=
re
.
match
(
"^(\d+)
atoms$"
,
line
,
re
.
I
)
m
=
re
.
match
(
"^
\s*
(\d+)
\s*
atoms
\s*
$"
,
line
,
re
.
I
)
if
m
:
self
[
'n_atoms'
]
=
int
(
m
.
groups
()[
0
])
if
self
[
"n_atom_types"
]
is
None
:
m
=
re
.
match
(
"^(\d+)
atom types$"
,
line
,
re
.
I
)
m
=
re
.
match
(
"^
\s*
(\d+)
\s*
atom types
\s*
$"
,
line
,
re
.
I
)
if
m
:
self
[
"n_atom_types"
]
=
int
(
m
.
groups
()[
0
])
if
self
[
'n_bonds'
]
is
None
:
m
=
re
.
match
(
"^(\d+)
bonds$"
,
line
,
re
.
I
)
m
=
re
.
match
(
"^
\s*
(\d+)
\s*
bonds
\s*
$"
,
line
,
re
.
I
)
if
m
:
self
[
'n_bonds'
]
=
int
(
m
.
groups
()[
0
])
if
re
.
match
(
"^masses$"
,
line
,
re
.
I
):
if
re
.
match
(
"^
\s*
masses
\s*
$"
,
line
,
re
.
I
):
if
self
[
"n_atom_types"
]
is
None
:
raise
LAMMPSConfigFileError
(
"Did not find the number of atom types."
)
...
...
@@ -113,7 +113,7 @@ class LAMMPSConfigFile(dict):
else
:
self
[
"elements"
][
idx
]
=
el
[
0
]
m
=
re
.
match
(
"^bonds$"
,
line
,
re
.
I
)
m
=
re
.
match
(
"^
\s*
bonds
\s*
$"
,
line
,
re
.
I
)
if
m
:
for
j
in
range
(
1
,
self
[
'n_bonds'
]
+
1
):
_
,
_
,
at1
,
at2
=
lines
[
i
+
j
].
split
()
...
...
MDANSE/__pkginfo__.py
View file @
62c424a7
__version__
=
"1.0.4.rc
2
"
__version__
=
"1.0.4.rc
3
"
__date__
=
"2
2
-11-2016"
__date__
=
"2
8
-11-2016"
__author__
=
"Eric Pellegrini"
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