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Merge pull request #3871 from megmcca/local-composition

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Per-atom compute to calculate local composition of atom types
This commit is contained in:
Axel Kohlmeyer
2023-08-05 00:53:57 -04:00
committed by GitHub
parent bc02a7cc62 003a207038
commit b6f7a27b09
11 changed files with 632 additions and 0 deletions
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2
unittest/formats/CMakeLists.txt
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@ -41,6 +41,8 @@ set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${
add_executable(test_file_operations test_file_operations.cpp)
target_link_libraries(test_file_operations PRIVATE lammps GTest::GMock)
add_test(NAME FileOperations COMMAND test_file_operations)
# try to mitigate possible OpenMPI bug
set_tests_properties(TextFileReader PROPERTIES ENVIRONMENT "OMPI_MCA_sharedfp=\"^sm\"")
add_executable(test_dump_atom test_dump_atom.cpp)
target_link_libraries(test_dump_atom PRIVATE lammps GTest::GMock)