mirror of https://github.com/QMCPACK/qmcpack.git
72 lines
2.4 KiB
CMake
72 lines
2.4 KiB
CMake
#############################################################
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# Add tests to ctest
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#############################################################
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include("${qmcpack_SOURCE_DIR}/CMake/run_pyscf.cmake")
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set(LAST_TEST_NAME "NONE")
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set(PYSCF_TEST_NAME "NONE")
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run_pyscf_test(pyscf-diamond_1x1x1_pp_LCAO ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs diamondC_1x1x1_pp_LCAO
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PYSCF_TEST_NAME)
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set_tests_properties(${PYSCF_TEST_NAME} PROPERTIES PASS_REGULAR_EXPRESSION "successfully saved to QMCPACK HDF5")
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softlink_h5(${PYSCF_TEST_NAME} diamondC_1x1x1_pp-vmc_gaussian_sdj-1-16 C_Diamond C_Diamond.h5 LAST_TEST_NAME)
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# LCAO and Bspline test should use the same references.
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list(APPEND DIAMOND_SCALARS "totenergy" "-10.495941 0.0065")
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list(APPEND DIAMOND_SCALARS "kinetic" "11.51198 0.078")
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list(APPEND DIAMOND_SCALARS "potential" "-22.00792 0.079")
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list(APPEND DIAMOND_SCALARS "eeenergy" "-2.68548 0.018")
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list(APPEND DIAMOND_SCALARS "ionion" "-12.77566 0.0001")
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list(APPEND DIAMOND_SCALARS "localecp" "-7.2011 0.090")
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list(APPEND DIAMOND_SCALARS "nonlocalecp" "0.65437 0.024")
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list(APPEND DIAMOND_SCALARS "samples" "16000 0.0")
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set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-diamondC_1x1x1_pp-vmc_gaussian_sdj")
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qmc_run_and_check(
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${THIS_TEST_NAME}
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp"
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qmc_short
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qmc_short.in.xml
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1
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16
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TRUE
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0
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DIAMOND_SCALARS # VMC
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)
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if(${THIS_TEST_NAME})
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set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
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set_property(
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TEST ${THIS_TEST_NAME}-1-16
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APPEND
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PROPERTY LABELS "converter")
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endif()
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run_pyscf_test(pyscf-diamond_1x1x1_pp_Bspline ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs
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diamondC_1x1x1_pp_Bspline PYSCF_TEST_NAME)
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set_tests_properties(${PYSCF_TEST_NAME} PROPERTIES PASS_REGULAR_EXPRESSION "successfully saved to QMCPACK HDF5")
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softlink_h5(${PYSCF_TEST_NAME} diamondC_1x1x1_pp-vmc_gaussian-bspline_sdj-1-16 C_Diamond C_Diamond-Bspline.h5
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LAST_TEST_NAME)
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set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-diamondC_1x1x1_pp-vmc_gaussian-bspline_sdj")
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qmc_run_and_check(
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${THIS_TEST_NAME}
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"${qmcpack_SOURCE_DIR}/tests/solids/diamondC_1x1x1-Gaussian_pp"
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qmc_short-bspline
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qmc_short-bspline.in.xml
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1
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16
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TRUE
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0
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DIAMOND_SCALARS # VMC
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)
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if(${THIS_TEST_NAME})
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set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
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set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
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endif()
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