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nomad-lab
parser-molcas
Commits
9ae0c172
Commit
9ae0c172
authored
Mar 01, 2018
by
Ask Hjorth Larsen
Browse files
include license headers
parent
dc4b3d50
Changes
5
Hide whitespace changes
Inline
Side-by-side
parser/parser-molcas/functionals.py
View file @
9ae0c172
# Copyright 2016-2018 The NOMAD Developers Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
functionals
=
{
'LSDA'
:
[
'LDA_X'
,
'LDA_C_VWN_3'
],
'LDA'
:
[
'LDA_X'
,
'LDA_C_VWN_3'
],
'SVWN'
:
[
'LDA_X'
,
'LDA_C_VWN_3'
],
...
...
parser/parser-molcas/generate_scala_testcode.py
View file @
9ae0c172
#!/usr/bin/env python
# Copyright 2016-2018 The NOMAD Developers Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
from
__future__
import
print_function
import
os
from
glob
import
glob
...
...
parser/parser-molcas/main.py
View file @
9ae0c172
#!/labEnv3/bin/python
# XXXXX ugly hashbang
# Copyright 2016-2018 The NOMAD Developers Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
from
__future__
import
print_function
import
os
import
sys
...
...
parser/parser-molcas/runtests.py
View file @
9ae0c172
#!/usr/bin/env python
# xXXXXxx This file copied from GULP XXXxxXxxXXXX
# Copyright 2016-2018 The NOMAD Developers Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
from
__future__
import
print_function
from
glob
import
glob
...
...
@@ -17,20 +29,6 @@ opts, args = p.parse_args()
if
len
(
args
)
==
0
:
testfiles
=
glob
(
'test/test???.input.out'
)
testfiles
.
sort
()
#tests = {}
#testfiles.sort()
#print(testfiles)
#pat = re.compile('test/outputs/example(\d+)[ab]?.got')
#for fname in testfiles:
# print(fname, pat.match(fname))
#testfiles.sort(key=lambda fname:
# int(pat.match(fname).group(1)))
#for f in testfiles:
# print(f)
else
:
testfiles
=
argv
...
...
@@ -38,8 +36,6 @@ for i, testfile in enumerate(testfiles):
if
i
%
world
.
size
!=
world
.
rank
:
continue
dirname
,
basename
=
os
.
path
.
split
(
testfile
)
#print(testfile)
#print(basename)
py
=
'python'
if
platform
.
node
()
==
'labdev-nomad'
:
py
=
'/labEnv3/bin/python'
...
...
parser/parser-molcas/setup_paths.py
View file @
9ae0c172
# Copyright 2016-2018 The NOMAD Developers Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Main author and maintainer: Ask Hjorth Larsen <asklarsen@gmail.com>
import
sys
,
os
,
os
.
path
baseDir
=
os
.
path
.
dirname
(
os
.
path
.
abspath
(
__file__
))
commonDir
=
os
.
path
.
normpath
(
os
.
path
.
join
(
baseDir
,
"../../../../python-common/common/python"
))
...
...
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