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nomad-lab
parser-cp2k
Commits
3d418326
Commit
3d418326
authored
Jun 22, 2016
by
Lauri Himanen
Browse files
Some updates related to python3 transition.
parent
3582b096
Changes
3
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README.md
View file @
3d418326
...
...
@@ -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
...
...
parser/parser-cp2k/cp2kparser/setup_paths.py
View file @
3d418326
...
...
@@ -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
)
test/unittests/cp2k_2.6.2/run_tests.py
View file @
3d418326
...
...
@@ -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
)
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