chore(dev): add pytest scripts for LAMMPS in devcontainer (#4319)

Introduce new scripts for running pytest with LAMMPS, enhancing the
development environment for testing.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>

.devcontainer/READMD.md → .devcontainer/README.md

@@ -26,6 +26,11 @@ When calling and debuging LAMMPS with DeePMD-kit, use the following scripts inst
 - `.devcontainer/lmp`
 - `.devcontainer/gdb_lmp`
 
+Use the following scripts for `pytest` with LAMMPS:
+
+- `.devcontainer/pytest_lmp`
+- `.devcontainer/gdb_pytest_lmp`
+
 ## Rebuild
 
 Usually the Python package does not need to reinstall.

.devcontainer/gdb_pytest_lmp

@@ -0,0 +1,9 @@
+#!/bin/bash
+SCRIPT_PATH=$(dirname $(realpath -s $0))/../..
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
+	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \
+	gdb --args python -m pytest -s "$@"

.devcontainer/pytest_lmp

@@ -0,0 +1,9 @@
+#!/bin/bash
+SCRIPT_PATH=$(dirname $(realpath -s $0))/../..
+
+export CMAKE_PREFIX_PATH=${SCRIPT_PATH}/../libtorch
+TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
+
+env LAMMPS_PLUGIN_PATH=${SCRIPT_PATH}/../dp/lib/deepmd_lmp \
+	LD_LIBRARY_PATH=${SCRIPT_PATH}/../dp/lib:${CMAKE_PREFIX_PATH}/lib:${TENSORFLOW_ROOT} \
+	python -m pytest "$@"