pip install lammps module#2186
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wanghan-iapcm merged 39 commits intodeepmodeling:develfrom Dec 19, 2022
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
With deepmodeling#2180, now it only has 4 tasks to build wheels. But this task is still so slow.. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
…pmodeling#2185) In some machines, this is required for Python. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
…te cannot have any default arguments" Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportBase: 74.95% // Head: 74.85% // Decreases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## devel #2186 +/- ##
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- Coverage 74.95% 74.85% -0.10%
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Files 201 202 +1
Lines 19986 20011 +25
Branches 1433 1433
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- Hits 14980 14979 -1
- Misses 4104 4129 +25
- Partials 902 903 +1
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wanghan-iapcm
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Dec 19, 2022
mingzhong15
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Jan 15, 2023
## add lammps module to the wheel In the next version, one can install DeePMD-kit using ```sh pip install deepmd-kit[gpu,lmp] ``` Then one can use `lmp` to run the LAMMPS program with `pair deepmd`. This works for Linux and macOS, and requires `libpython` installed to load TF libraries. The LAMMPS Python package was prebuilt in [my repo](https://github.com/njzjz/lammps-wheel). ## Build a Python package with LAMMPS module from the source ```sh export DP_LAMMPS_VERSION=stable_23Jun2022_update2 export DP_variant=cuda pip install -v . ``` But note that the same compilation condition (CXX ABI, MPI) should be used to build LAMMPS and its plugin. ## Other fixes - rename `op_abi` module to `deepmd_op` to share the same name between Python and C++ - fix macOS OP library suffix in api_cc: `libdeepmd_op.dylib` -> `libdeepmd_op.so` - fix Windows dlopen APIs in api_cc - fix compilation error on windows: `an explicit specialization or instantiation of a function template cannot have any default arguments` - avoid linking libdeepmd_lmp with the MPI library, which has been linked with the main LAMMPS Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
njzjz
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Feb 3, 2023
Fix a bug in deepmodeling#2186: `dp_ipi` had the wrong paths in the installation directory. Add a simple test to check these libraries and the executable are in the correct directory.
wanghan-iapcm
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Feb 5, 2023
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add lammps module to the wheel
In the next version, one can install DeePMD-kit using
Then one can use
lmpto run the LAMMPS program withpair deepmd. This works for Linux and macOS, and requireslibpythoninstalled to load TF libraries. The LAMMPS Python package was prebuilt in my repo.Build a Python package with LAMMPS module from the source
But note that the same compilation condition (CXX ABI, MPI) should be used to build LAMMPS and its plugin.
Other fixes
op_abimodule todeepmd_opto share the same name between Python and C++libdeepmd_op.dylib->libdeepmd_op.soan explicit specialization or instantiation of a function template cannot have any default arguments