From 9ae0c17252a6846c046f33babf5e9935be172a17 Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Thu, 1 Mar 2018 21:10:44 +0100
Subject: [PATCH] include license headers
---
parser/parser-molcas/functionals.py | 16 +++++++++
.../parser-molcas/generate_scala_testcode.py | 17 +++++++++-
parser/parser-molcas/main.py | 18 ++++++++--
parser/parser-molcas/runtests.py | 34 ++++++++-----------
parser/parser-molcas/setup_paths.py | 16 +++++++++
5 files changed, 79 insertions(+), 22 deletions(-)
diff --git a/parser/parser-molcas/functionals.py b/parser/parser-molcas/functionals.py
index 0f89e69..7f51d52 100644
--- a/parser/parser-molcas/functionals.py
+++ b/parser/parser-molcas/functionals.py
@@ -1,3 +1,19 @@
+# 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'],
diff --git a/parser/parser-molcas/generate_scala_testcode.py b/parser/parser-molcas/generate_scala_testcode.py
index f3f3292..bd881f5 100755
--- a/parser/parser-molcas/generate_scala_testcode.py
+++ b/parser/parser-molcas/generate_scala_testcode.py
@@ -1,4 +1,19 @@
-#!/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
diff --git a/parser/parser-molcas/main.py b/parser/parser-molcas/main.py
index f46cf0f..07d3cac 100755
--- a/parser/parser-molcas/main.py
+++ b/parser/parser-molcas/main.py
@@ -1,5 +1,19 @@
-#!/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
diff --git a/parser/parser-molcas/runtests.py b/parser/parser-molcas/runtests.py
index 7e18fc2..ab44ef8 100755
--- a/parser/parser-molcas/runtests.py
+++ b/parser/parser-molcas/runtests.py
@@ -1,6 +1,18 @@
-#!/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'
diff --git a/parser/parser-molcas/setup_paths.py b/parser/parser-molcas/setup_paths.py
index e0a0fb0..013c4ec 100644
--- a/parser/parser-molcas/setup_paths.py
+++ b/parser/parser-molcas/setup_paths.py
@@ -1,3 +1,19 @@
+# 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"))
--
GitLab