Froze most of the requirements.txt packages.

ops/scripts/applyfreeze.py

+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD. See https://nomad-lab.eu for further info.
+#
+# 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.
+#
+
+'''
+A simple script that applies the output of `pip freeze` to the packages mentioned
+in a requirements.txt while leaving the rest untouched.
+'''
+
+import re
+
+
+freeze_path = 'freeze.txt'
+requirements_path = 'requirements.txt'
+
+
+with open(freeze_path, 'rt') as f:
+    pkgs = {}
+    for line in f.readlines():
+        if '==' in line:
+            key, value = line.split('==')
+            pkgs[key] = value
+
+
+with open(requirements_path, 'rt') as f:
+    for line in f.readlines():
+        match = re.search(r'^([a-zA-Z0-9_\-]+)(\[[^\]]+\])?', line)
+        if match:
+            pkg = match.group(1)
+            if pkg in pkgs:
+                print(f'{match.group(0)}=={pkgs[pkg]}', end='')
+                continue
+
+        print(line, end='')