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ctest for internal coordinates and regular minimization
[unres.git]
/
source
/
unres
/
src_MD
/
CMakeLists.txt
diff --git
a/source/unres/src_MD/CMakeLists.txt
b/source/unres/src_MD/CMakeLists.txt
index
77d4834
..
d0758db
100644
(file)
--- a/
source/unres/src_MD/CMakeLists.txt
+++ b/
source/unres/src_MD/CMakeLists.txt
@@
-394,6
+394,13
@@
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
+ DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
+
+
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
@@
-457,6
+464,8
@@
if(NOT UNRES_WITH_MPI)
if(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
if(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
+ add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+ add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
@@
-469,6
+478,8
@@
else(NOT UNRES_WITH_MPI)
if(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_ENE_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
add_test(NAME UNRES_MIN_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
if(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_ENE_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
add_test(NAME UNRES_MIN_prota COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
+ add_test(NAME UNRES_MIN_INT COMMAND mpiexec -boot -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
+ add_test(NAME UNRES_REGULAR COMMAND mpiexec -boot -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec -boot -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
endif(UNRES_MD_FF STREQUAL "E0LL2Y")