diff --git a/.devcontainer/READMD.md b/.devcontainer/README.md
similarity index 91%
rename from .devcontainer/READMD.md
rename to .devcontainer/README.md
index 8e600a143f..57f13065b6 100644
--- a/.devcontainer/READMD.md
+++ b/.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.
diff --git a/.devcontainer/gdb_pytest_lmp b/.devcontainer/gdb_pytest_lmp
new file mode 100755
index 0000000000..e27e40d4b0
--- /dev/null
+++ b/.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:${TENSORFLOW_ROOT} \
+	gdb --args python -m pytest -s "$@"
diff --git a/.devcontainer/pytest_lmp b/.devcontainer/pytest_lmp
new file mode 100755
index 0000000000..9371ba72d5
--- /dev/null
+++ b/.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:${TENSORFLOW_ROOT} \
+	python -m pytest "$@"