From 3d4183266d456357322f027afc032daaad5f18b5 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Wed, 22 Jun 2016 14:02:47 +0300
Subject: [PATCH] Some updates related to python3 transition.
---
README.md | 4 ++-
parser/parser-cp2k/cp2kparser/setup_paths.py | 2 +-
test/unittests/cp2k_2.6.2/run_tests.py | 30 ++++++++++----------
3 files changed, 19 insertions(+), 17 deletions(-)
diff --git a/README.md b/README.md
index 0d18cf9..d127fe9 100644
--- a/README.md
+++ b/README.md
@@ -66,10 +66,12 @@ folder *cp2k/test/unittests*. Here is an example of the call syntax:
To install this standalone version, you need to clone the repositories
"python-common", "nomad-meta-info", and "parser-cp2k" into the same folder.
Then install the python-common according to the instructions found in the
-README. After that, you can install this package by running:
+README. After that, you can install this package by running(if using python3,
+use the python3 executable):
```sh
python setup.py develop --user
+#python3 setup.py develop --user
```
# Tools and Methods
diff --git a/parser/parser-cp2k/cp2kparser/setup_paths.py b/parser/parser-cp2k/cp2kparser/setup_paths.py
index 51e83a6..e2a5b6d 100644
--- a/parser/parser-cp2k/cp2kparser/setup_paths.py
+++ b/parser/parser-cp2k/cp2kparser/setup_paths.py
@@ -12,6 +12,6 @@ parserDir = os.path.normpath(os.path.join(baseDir, "../../parser-cp2k"))
# Using sys.path.insert(1, ...) instead of sys.path.insert(0, ...) based on
# this discusssion:
# http://stackoverflow.com/questions/10095037/why-use-sys-path-appendpath-instead-of-sys-path-insert1-path
-if not commonDir in sys.path:
+if commonDir not in sys.path:
sys.path.insert(1, commonDir)
sys.path.insert(1, parserDir)
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index 5c1c3d6..2cb0d12 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -1030,21 +1030,21 @@ if __name__ == '__main__':
logger.setLevel(logging.ERROR)
suites = []
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestErrors))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestXCFunctional))
suites.append(unittest.TestLoader().loadTestsFromTestCase(TestEnergyForce))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
- # suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestStressTensorMethods))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSelfInteractionCorrectionMethod))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestConfigurationPeriodicDimensions))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSCFConvergence))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestForceFiles))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestPreprocessor))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajFormats))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptOptimizers))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOptTrajectory))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMD))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestMDEnsembles))
+ suites.append(unittest.TestLoader().loadTestsFromTestCase(TestElectronicStructureMethod))
alltests = unittest.TestSuite(suites)
unittest.TextTestRunner(verbosity=0).run(alltests)
--
GitLab