Skip to content

chore: bump LAMMPS to stable_29Aug2024_update3 #4814

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
njzjz wants to merge 2 commits into from
Closed

chore: bump LAMMPS to stable_29Aug2024_update3 #4814

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
df15b0d
chore: bump LAMMPS to stable_29Aug2024_update3
njzjz Jun 21, 2025
cc2d4d8
update more
njzjz Jun 21, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .devcontainer/build_cxx.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ cmake -D ENABLE_TENSORFLOW=ON \
-D ENABLE_PYTORCH=ON \
-D ENABLE_PADDLE=ON \
-D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \
-D LAMMPS_VERSION=stable_29Aug2024_update1 \
-D LAMMPS_VERSION=stable_29Aug2024_update3 \
-D CMAKE_BUILD_TYPE=Debug \
-D BUILD_TESTING:BOOL=TRUE \
-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \
Expand Down
22 changes: 11 additions & 11 deletions doc/install/install-lammps.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -17,11 +17,11 @@ DeePMD-kit will generate a module called `USER-DEEPMD` in the `build` directory,

```bash
cd /some/workspace
wget https://github.com/lammps/lammps/archive/stable_29Aug2024_update1.tar.gz
tar xf stable_29Aug2024_update1.tar.gz
wget https://github.com/lammps/lammps/archive/stable_29Aug2024_update3.tar.gz
tar xf stable_29Aug2024_update3.tar.gz
```

The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024_update1`.
The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024_update3`.

Then, you can [build LAMMPS](https://docs.lammps.org/Build.html) with either make or CMake.

Expand All @@ -30,7 +30,7 @@ Then, you can [build LAMMPS](https://docs.lammps.org/Build.html) with either mak
Now go into the LAMMPS code and copy the DeePMD-kit module like this

```bash
cd lammps-stable_29Aug2024_update1/src/
cd lammps-stable_29Aug2024_update3/src/
cp -r $deepmd_source_dir/source/build/USER-DEEPMD .
make yes-kspace
make yes-extra-fix
Expand Down Expand Up @@ -60,8 +60,8 @@ make no-user-deepmd
Now go into the LAMMPS directory and create a directory called `build`:

```bash
mkdir -p lammps-stable_29Aug2024_update1/build/
cd lammps-stable_29Aug2024_update1/build/
mkdir -p lammps-stable_29Aug2024_update3/build/
cd lammps-stable_29Aug2024_update3/build/
```

Patch the LAMMPS `CMakeLists.txt` file:
Expand Down Expand Up @@ -94,15 +94,15 @@ Now download the LAMMPS code (`8Apr2021` or later), and uncompress it:

```bash
cd /some/workspace
wget https://github.com/lammps/lammps/archive/stable_29Aug2024_update1.tar.gz
tar xf stable_29Aug2024_update1.tar.gz
wget https://github.com/lammps/lammps/archive/stable_29Aug2024_update3.tar.gz
tar xf stable_29Aug2024_update3.tar.gz
```

The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024_update1`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build`
The source code of LAMMPS is stored in the directory `lammps-stable_29Aug2024_update3`. The directory of the source code should be specified as the CMAKE argument `LAMMPS_SOURCE_ROOT` during installation of the DeePMD-kit C++ interface. Now go into the LAMMPS directory and create a directory called `build`

```bash
mkdir -p lammps-stable_29Aug2024_update1/build/
cd lammps-stable_29Aug2024_update1/build/
mkdir -p lammps-stable_29Aug2024_update3/build/
cd lammps-stable_29Aug2024_update3/build/
```

Now build LAMMPS. Note that `PLUGIN` must be enabled, and `BUILD_SHARED_LIBS` must be set to `yes`. You can install any other package you want.
Expand Down
6 changes: 3 additions & 3 deletions pyproject.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -108,7 +108,7 @@ docs = [
"sphinx-remove-toctrees",
]
lmp = [
"lammps~=2024.8.29.1.0",
"lammps~=2024.8.29.3.0",
]
Comment on lines 110 to 112

@coderabbitai coderabbitai Bot Jun 21, 2025

Copy link
Copy Markdown
Contributor

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

🛠️ Refactor suggestion

Align LAMMPS optional dependency with new version
Updated the lmp extra to "lammps~=2024.8.29.3.0", matching the new stable release. Please also update the DP_LAMMPS_VERSION environment variables under tool.cibuildwheel.macos.environment (currently at line 248) and tool.cibuildwheel.linux.environment (line 285) from stable_29Aug2024_update1 to stable_29Aug2024_update3 to keep CI builds consistent.

🤖 Prompt for AI Agents 
In pyproject.toml around lines 110 to 112, the LAMMPS optional dependency
version was updated to "lammps~=2024.8.29.3.0". To keep the CI builds
consistent, also update the DP_LAMMPS_VERSION environment variables under
tool.cibuildwheel.macos.environment at line 248 and
tool.cibuildwheel.linux.environment at line 285 from "stable_29Aug2024_update1"
to "stable_29Aug2024_update3".

ipi = [
"ipi",
Expand Down Expand Up @@ -245,7 +245,7 @@ repair-wheel-command = """delocate-wheel --require-archs {delocate_archs} -w {de

[tool.cibuildwheel.macos.environment]
PIP_PREFER_BINARY = "1"
DP_LAMMPS_VERSION = "stable_29Aug2024_update1"
DP_LAMMPS_VERSION = "stable_29Aug2024_update3"
DP_ENABLE_IPI = "1"
DP_ENABLE_PYTORCH = "1"
DP_ENABLE_PADDLE = "1"
Expand Down Expand Up @@ -282,7 +282,7 @@ before-build = [
]
[tool.cibuildwheel.linux.environment]
PIP_PREFER_BINARY = "1"
DP_LAMMPS_VERSION = "stable_29Aug2024_update1"
DP_LAMMPS_VERSION = "stable_29Aug2024_update3"
DP_ENABLE_IPI = "1"
DP_ENABLE_PYTORCH = "1"
DP_ENABLE_PADDLE = "1"
Expand Down
2 changes: 1 addition & 1 deletion source/install/build_cc.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ cmake -D ENABLE_TENSORFLOW=ON \
-D USE_TF_PYTHON_LIBS=TRUE \
-D USE_PT_PYTHON_LIBS=TRUE \
${CUDA_ARGS} \
-D LAMMPS_VERSION=stable_29Aug2024_update1 \
-D LAMMPS_VERSION=stable_29Aug2024_update3 \
..
cmake --build . -j${NPROC}
cmake --install .
Expand Down
2 changes: 1 addition & 1 deletion source/install/build_from_c.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ NPROC=$(nproc --all)
BUILD_TMP_DIR=${SCRIPT_PATH}/../build
mkdir -p ${BUILD_TMP_DIR}
cd ${BUILD_TMP_DIR}
cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_29Aug2024_update1 ..
cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DDEEPMD_C_ROOT=${DEEPMD_C_ROOT} -DLAMMPS_VERSION=stable_29Aug2024_update3 ..
cmake --build . -j${NPROC}
cmake --install .
cmake --build . --target=lammps
Expand Down
2 changes: 1 addition & 1 deletion source/install/build_lammps.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ BUILD_TMP_DIR=${SCRIPT_PATH}/../build_lammps
mkdir -p ${BUILD_TMP_DIR}
cd ${BUILD_TMP_DIR}
# download LAMMMPS
LAMMPS_VERSION=stable_29Aug2024_update1
LAMMPS_VERSION=stable_29Aug2024_update3
if [ ! -d "lammps-${LAMMPS_VERSION}" ]; then
curl -L -o lammps.tar.gz https://github.com/lammps/lammps/archive/refs/tags/${LAMMPS_VERSION}.tar.gz
tar vxzf lammps.tar.gz
Expand Down
2 changes: 1 addition & 1 deletion source/install/test_cc.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@ INSTALL_PREFIX=${SCRIPT_PATH}/../../dp_test
BUILD_TMP_DIR=${SCRIPT_PATH}/../build_tests
mkdir -p ${BUILD_TMP_DIR}
cd ${BUILD_TMP_DIR}
cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_29Aug2024_update1 ${CUDA_ARGS} ..
cmake -DINSTALL_TENSORFLOW=TRUE -DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} -DTENSORFLOW_ROOT=${INSTALL_PREFIX} -DBUILD_TESTING:BOOL=TRUE -DLAMMPS_VERSION=stable_29Aug2024_update3 ${CUDA_ARGS} ..
cmake --build . -j${NPROC}
cmake --install .
ctest --output-on-failure
2 changes: 1 addition & 1 deletion source/install/test_cc_local.sh
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -28,7 +28,7 @@ cmake \
-D USE_PT_PYTHON_LIBS=TRUE \
-D CMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-D BUILD_TESTING:BOOL=TRUE \
-D LAMMPS_VERSION=stable_29Aug2024_update1 \
-D LAMMPS_VERSION=stable_29Aug2024_update3 \
${CUDA_ARGS} ..
cmake --build . -j${NPROC}
cmake --install .
Expand Down
Loading