ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'develop' into python_use_setuptools

Browse Source 
# Conflicts:
#	cmake/CMakeLists.txt
This commit is contained in:
Axel Kohlmeyer
2022-02-12 00:37:03 -05:00
parent 6edb50b405 81587527fe
commit a77680ac7b
121 changed files with 1817 additions and 2998 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
unittest/python/CMakeLists.txt
View File

@ -98,14 +98,10 @@ if(Python_EXECUTABLE)
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonCapabilities PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
message(STATUS "Skipping Tests for PyLammps Module: not yet ported to Windows")
else()
add_test(NAME PythonPyLammps
COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
endif()
add_test(NAME PythonFormats
COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v

13
unittest/python/python-pylammps.py
View File

@ -1,6 +1,13 @@
import sys,os,unittest
import os,unittest
from lammps import PyLammps
try:
import numpy
NUMPY_INSTALLED = True
except ImportError:
NUMPY_INSTALLED = False
@unittest.skipIf(not NUMPY_INSTALLED, "numpy is not available")
class PythonPyLammps(unittest.TestCase):
def setUp(self):
machine = None
@ -49,8 +56,8 @@ class PythonPyLammps(unittest.TestCase):
self.assertEqual(self.pylmp.lmp.create_atoms(2, id=None, type=types, x=x), 2)
self.assertEqual(self.pylmp.system.natoms, 2)
self.assertEqual(len(self.pylmp.atoms), 2)
self.assertEqual(self.pylmp.atoms[0].position, tuple(x[0:3]))
self.assertEqual(self.pylmp.atoms[1].position, tuple(x[3:6]))
numpy.testing.assert_array_equal(self.pylmp.atoms[0].position, tuple(x[0:3]))
numpy.testing.assert_array_equal(self.pylmp.atoms[1].position, tuple(x[3:6]))
self.assertEqual(self.pylmp.last_run, None)