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Fix CMake not adding some tests (#104)
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* Fix CMake not adding some tests

* Forgot to copy one script

* Remove non-ascii characters in a mol2 file

* Add PME tests in CMakeLists.txt

* Trigger a rerun

* Trigger a rerun
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@RaulPPelaez
RaulPPelaez authored Jul 24, 2023
1 parent a02edec commit 5e2438d
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Showing 3 changed files with 39 additions and 19 deletions.
41 changes: 30 additions & 11 deletions CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -59,26 +59,45 @@ foreach(TEST_PATH ${TEST_PATHS})
add_test(${TEST_NAME} ${TEST_NAME})
endforeach()

# List of directories containing test scripts
set(PYTHON_TEST_DIRS
${CMAKE_SOURCE_DIR}/src/pytorch/
${CMAKE_SOURCE_DIR}/src/pytorch/neighbors
${CMAKE_SOURCE_DIR}/src/pytorch/pme
)

# Move test scripts to a test folder in the build directory, create test folder if necessary
add_custom_target(copy_test ALL
COMMAND ${CMAKE_COMMAND} -E make_directory ${CMAKE_BINARY_DIR}/test
COMMAND ${CMAKE_COMMAND} -E copy
${CMAKE_SOURCE_DIR}/src/pytorch/Test*.py
${CMAKE_SOURCE_DIR}/src/pytorch/neighbors/Test*.py
${CMAKE_SOURCE_DIR}/src/pytorch/neighbors/getNeighborPairs.py
${CMAKE_SOURCE_DIR}/src/pytorch/pme/Test*.py
${CMAKE_BINARY_DIR}/test
)

# Add the data directory as well
add_custom_command(
TARGET copy_test POST_BUILD
COMMAND ${CMAKE_COMMAND} -E copy_directory
${CMAKE_SOURCE_DIR}/src/pytorch/molecules
${CMAKE_BINARY_DIR}/test/molecules
)

# Add tests for all scripts in the test directory
file(GLOB_RECURSE PYTHON_TEST_PATHS ${CMAKE_BINARY_DIR}/test/Test*.py)
foreach(TEST_PATH ${PYTHON_TEST_PATHS})
cmake_path(GET TEST_PATH STEM TEST_NAME)
add_test(${TEST_NAME} pytest -v ${CMAKE_BINARY_DIR}/test/${TEST_NAME}.py)
# Copy each test to the binary dir and add it
foreach(TEST_DIR ${PYTHON_TEST_DIRS})
file(GLOB TEST_SCRIPTS ${TEST_DIR}/Test*.py)
foreach(TEST_SCRIPT ${TEST_SCRIPTS})
get_filename_component(TEST_NAME ${TEST_SCRIPT} NAME_WE)
file(RELATIVE_PATH RELATIVE_TEST_PATH ${CMAKE_SOURCE_DIR}/src/pytorch ${TEST_SCRIPT})
add_custom_command(
TARGET copy_test POST_BUILD
COMMAND ${CMAKE_COMMAND} -E copy ${TEST_SCRIPT} ${CMAKE_BINARY_DIR}/test/${RELATIVE_TEST_PATH}
)
add_test(NAME ${TEST_NAME} COMMAND pytest -v ${CMAKE_BINARY_DIR}/test/${RELATIVE_TEST_PATH})
endforeach()
endforeach()

add_custom_command(
TARGET copy_test POST_BUILD
COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/src/pytorch/neighbors/getNeighborPairs.py ${CMAKE_BINARY_DIR}/test/getNeighborPairs.py
)

add_test(TestGetNeighborPairs pytest -v --doctest-modules ${CMAKE_BINARY_DIR}/test/getNeighborPairs.py)

# Installation
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1 change: 1 addition & 0 deletions environment.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -12,3 +12,4 @@ dependencies:
- python 3.10.*
- pytorch-gpu 2.0.*
- sysroot_linux-64 2.17

16 changes: 8 additions & 8 deletions src/pytorch/molecules/1hvj_ligand.mol2
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Original file line number Diff line number Diff line change
Expand Up @@ -7,8 +7,8 @@ USER_CHARGES

@<TRIPOS>ATOM
1 C1 3.4440 3.3887 10.7035 zw 1 A78 0.766100
2 O2 3.2004 4.2657 11.5137 z‚ 1 A78 -0.669100
3 N3 4.0410 3.6349 9.4679 z€ 1 A78 -0.445800
2 O2 3.2004 4.2657 11.5137 z 1 A78 -0.669100
3 N3 4.0410 3.6349 9.4679 z 1 A78 -0.445800
4 C4 4.2905 2.5750 8.4667 c3 1 A78 0.072300
5 C5 4.5571 4.9758 9.1200 za 1 A78 0.046700
6 C6 6.0491 5.1114 9.4017 zo 1 A78 0.372600
Expand All @@ -20,7 +20,7 @@ USER_CHARGES
12 N22 3.1777 2.0550 10.9450 z| 1 A78 -0.557900
13 C23 2.6353 1.5314 12.2140 zb 1 A78 0.044700
14 C24 3.6764 0.5489 12.7936 zx 1 A78 0.653100
15 O25 3.4215 -0.6062 13.0869 z‚ 1 A78 -0.634100
15 O25 3.4215 -0.6062 13.0869 z 1 A78 -0.634100
16 C26 1.1960 0.9387 12.0510 zh 1 A78 -0.074700
17 C27 0.5342 0.6636 13.4290 zi 1 A78 -0.094600
18 C28 0.2755 1.8727 11.2187 zi 1 A78 -0.094600
Expand All @@ -34,7 +34,7 @@ USER_CHARGES
26 C45 6.5634 -0.7826 9.1129 ca 1 A78 -0.133000
27 C46 6.6724 -0.6210 10.5037 zr 1 A78 -0.123000
28 C47 6.3818 0.6114 14.8979 zj 1 A78 -0.123400
29 O48 5.4918 0.6100 17.1615 zƒ 1 A78 -0.608800
29 O48 5.4918 0.6100 17.1615 z 1 A78 -0.608800
30 C49 5.2282 0.1487 15.8325 zk 1 A78 0.125100
31 N50 6.1967 -2.0921 16.4025 z~ 1 A78 -0.538900
32 C51 5.0294 -1.3972 15.8311 zm 1 A78 0.103700
Expand All @@ -45,16 +45,16 @@ USER_CHARGES
37 C56 3.1116 -6.1003 16.4218 ca 1 A78 -0.136000
38 C57 2.8290 -5.3098 15.2970 ca 1 A78 -0.132500
39 C58 3.0128 -3.9187 15.3507 zt 1 A78 -0.123500
40 N81 7.1331 -5.5620 16.8647 z 1 A78 -0.539900
40 N81 7.1331 -5.5620 16.8647 z 1 A78 -0.539900
41 C82 7.4436 -4.1278 17.0194 zc 1 A78 0.034700
42 C83 6.6091 -3.3476 15.9854 zy 1 A78 0.658100
43 O84 6.2884 -3.8198 14.9065 z‚ 1 A78 -0.633100
43 O84 6.2884 -3.8198 14.9065 z 1 A78 -0.633100
44 C85 8.9768 -3.8384 16.8891 ze 1 A78 -0.086700
45 C86 9.3055 -2.3257 16.9980 zf 1 A78 -0.095100
46 C87 9.8090 -4.6280 17.9340 zf 1 A78 -0.095100
47 C97 6.9688 -6.4414 17.9188 zz 1 A78 0.754100
48 O98 7.1154 -6.1080 19.0818 z‚ 1 A78 -0.657100
49 N99 6.6109 -7.7343 17.5371 z 1 A78 -0.445800
48 O98 7.1154 -6.1080 19.0818 z 1 A78 -0.657100
49 N99 6.6109 -7.7343 17.5371 z 1 A78 -0.445800
50 C2 6.4191 -8.1324 16.1243 c3 1 A78 0.059300
51 C3 6.3450 -8.7797 18.5509 zd 1 A78 0.038700
52 C8 4.9082 -8.7509 19.0589 zu 1 A78 0.359600
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