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fix compile gromacs with precompiled C library #3217

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njzjz
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@njzjz njzjz commented Feb 2, 2024

Fix #3214.

In the gmx patch file, ${TENSORFLOW_ROOT} is used other than ${TensorFlow_LIBRARY_PATH}$ or ${TENSORFLOW_INCLUDE_DIRS}, so the fastest workaround is to set ${TENSORFLOW_ROOT}.

+if (NOT DEFINED GMX_TENSORFLOW_ROOT)
+ set (GMX_TENSORFLOW_ROOT @TENSORFLOW_ROOT@)
+endif()
+include_directories(${GMX_DEEPMD_ROOT}/include)
+include_directories(${GMX_TENSORFLOW_ROOT}/include)

Fix deepmodeling#3214.

In the gmx patch file, `${TENSORFLOW_ROOT}` is used other than `${TensorFlow_LIBRARY_PATH}$` or `${TENSORFLOW_INCLUDE_DIRS}`, so the fastest workaround is to set `${TENSORFLOW_ROOT}`.

https://github.com/deepmodeling/deepmd-kit/blob/eb9b2efedf4efc946894800a0d7abf5056f4bb7a/source/gmx/patches/2020.2/CMakeLists.txt.patch.in#L14-L18
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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codecov bot commented Feb 2, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (eb9b2ef) 74.78% compared to head (d6e26e8) 74.78%.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel    #3217   +/-   ##
=======================================
  Coverage   74.78%   74.78%           
=======================================
  Files         362      362           
  Lines       32391    32391           
  Branches     1594     1594           
=======================================
  Hits        24222    24222           
  Misses       7244     7244           
  Partials      925      925           

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@wanghan-iapcm wanghan-iapcm merged commit 701b913 into deepmodeling:devel Feb 2, 2024
45 checks passed
@njzjz njzjz added the bug label Feb 3, 2024
njzjz added a commit to njzjz/deepmd-kit that referenced this pull request Feb 4, 2024
Fix deepmodeling#3214.

In the gmx patch file, `${TENSORFLOW_ROOT}` is used other than
`${TensorFlow_LIBRARY_PATH}$` or `${TENSORFLOW_INCLUDE_DIRS}`, so the
fastest workaround is to set `${TENSORFLOW_ROOT}`.

https://github.com/deepmodeling/deepmd-kit/blob/eb9b2efedf4efc946894800a0d7abf5056f4bb7a/source/gmx/patches/2020.2/CMakeLists.txt.patch.in#L14-L18

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
(cherry picked from commit 701b913)
wanghan-iapcm pushed a commit that referenced this pull request Feb 4, 2024
Fix #3214.

In the gmx patch file, `${TENSORFLOW_ROOT}` is used other than
`${TensorFlow_LIBRARY_PATH}$` or `${TENSORFLOW_INCLUDE_DIRS}`, so the
fastest workaround is to set `${TENSORFLOW_ROOT}`.

https://github.com/deepmodeling/deepmd-kit/blob/eb9b2efedf4efc946894800a0d7abf5056f4bb7a/source/gmx/patches/2020.2/CMakeLists.txt.patch.in#L14-L18

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
(cherry picked from commit 701b913)
@njzjz njzjz mentioned this pull request Apr 2, 2024
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2 participants