test(lmp): avoid duplicate pb conversions in tests

source/lmp/tests/model_convert.py

@@ -0,0 +1,126 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Helpers for preparing converted TensorFlow graph files in LAMMPS tests."""
+
+from __future__ import (
+    annotations,
+)
+
+import errno
+import os
+import subprocess as sp
+import sys
+import tempfile
+import time
+from pathlib import (
+    Path,
+)
+
+_LOCK_TIMEOUT_SECONDS = 60.0
+_LOCK_POLL_SECONDS = 0.1
+
+
+def _is_up_to_date(source: Path, output: Path) -> bool:
+    return output.exists() and output.stat().st_mtime_ns >= source.stat().st_mtime_ns
+
+
+def _read_lock_pid(lock_file: Path) -> int | None:
+    try:
+        for line in lock_file.read_text(encoding="utf-8").splitlines():
+            if line.startswith("pid="):
+                return int(line.split("=", maxsplit=1)[1])
+    except (FileNotFoundError, ValueError):
+        return None
+    return None
+
+
+def _pid_is_running(pid: int) -> bool:
+    try:
+        os.kill(pid, 0)
+    except ProcessLookupError:
+        return False
+    except PermissionError:
+        return True
+    except OSError as err:
+        if err.errno == errno.ESRCH:
+            return False
+        raise
+    return True
+
+
+def _should_break_stale_lock(lock_file: Path) -> bool:
+    try:
+        lock_stat = lock_file.stat()
+    except FileNotFoundError:
+        return False
+
+    lock_pid = _read_lock_pid(lock_file)
+    if lock_pid is not None:
+        return not _pid_is_running(lock_pid)
+
+    lock_age = time.time() - lock_stat.st_mtime
+    return lock_age > _LOCK_TIMEOUT_SECONDS
+
+
+def ensure_converted_pb(source: Path, output: Path) -> Path:
+    """Convert ``source`` into ``output`` only when the target is missing or stale.
+
+    The conversion is protected by a simple lock file and uses atomic replacement so
+    repeated imports across multiple test modules do not regenerate the same model
+    more than once.
+    """
+    source = source.resolve()
+    output = output.resolve()
+    output.parent.mkdir(parents=True, exist_ok=True)
+    lock_file = output.with_name(f".{output.name}.lock")
+    started = time.monotonic()
+
+    while True:
+        if _is_up_to_date(source, output):
+            return output
+        try:
+            fd = os.open(str(lock_file), os.O_CREAT | os.O_EXCL | os.O_WRONLY)
+        except FileExistsError as err:
+            if _should_break_stale_lock(lock_file):
+                lock_file.unlink(missing_ok=True)
+                continue
+            if time.monotonic() - started >= _LOCK_TIMEOUT_SECONDS:
+                raise TimeoutError(f"Timed out waiting for {lock_file}") from err
+            time.sleep(_LOCK_POLL_SECONDS)
+            continue
+        break
+
+    tmp_path: Path | None = None
+    try:
+        with os.fdopen(fd, "w", encoding="utf-8") as handle:
+            handle.write(f"pid={os.getpid()}\n")
+
+        if _is_up_to_date(source, output):
+            return output
+
+        tmp_fd, tmp_name = tempfile.mkstemp(
+            dir=output.parent,
+            prefix=f".{output.name}.",
+        )
+        os.close(tmp_fd)
+        tmp_path = Path(tmp_name)
+        sp.run(
+            [
+                sys.executable,
+                "-m",
+                "deepmd",
+                "convert-from",
+                "pbtxt",
+                "-i",
+                str(source),
+                "-o",
+                str(tmp_path),
+            ],
+            check=True,
+        )
+        tmp_path.replace(output)
+        tmp_path = None
+        return output
+    finally:
+        if tmp_path is not None:
+            tmp_path.unlink(missing_ok=True)
+        lock_file.unlink(missing_ok=True)

source/lmp/tests/test_deeptensor.py

@@ -1,7 +1,5 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 import os
-import subprocess as sp
-import sys
 from pathlib import (
     Path,
 )
@@ -12,6 +10,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -56,20 +57,14 @@
 # type_HO = np.array([2, 1, 1, 2, 1, 1])
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split()
-)
-
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
-
-
 def setup_module() -> None:
     if os.environ.get("ENABLE_TENSORFLOW", "1") != "1":
         pytest.skip(
             "Skip test because TensorFlow support is not enabled.",
         )
+    ensure_converted_pb(pbtxt_file, pb_file)
+    ensure_converted_pb(pbtxt_file2, pb_file2)
+
     write_lmp_data(box, coord, type_OH, data_file)
     # TODO
     # write_lmp_data(box, coord, type_HO, data_type_map_file)

source/lmp/tests/test_dplr.py

@@ -1,7 +1,5 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 import os
-import subprocess as sp
-import sys
 from pathlib import (
     Path,
 )
@@ -12,6 +10,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data_full,
 )
@@ -265,16 +266,14 @@
 mesh = 10
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split()
-)
-
-
 def setup_module() -> None:
     if os.environ.get("ENABLE_TENSORFLOW", "1") != "1":
         pytest.skip(
             "Skip test because TensorFlow support is not enabled.",
         )
+    ensure_converted_pb(pbtxt_file, pb_file)
+    ensure_converted_pb(dipole_pbtxt_file, dipole_pb_file)
+
     write_lmp_data_full(
         box, coord, mol_list, type_OH, charge, data_file, bond_list, mass_list
     )

source/lmp/tests/test_lammps.py

@@ -15,6 +15,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -221,19 +224,14 @@
 type_HO = np.array([2, 1, 1, 2, 1, 1])
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split()
-)
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
-
-
 def setup_module() -> None:
     if os.environ.get("ENABLE_TENSORFLOW", "1") != "1":
         pytest.skip(
             "Skip test because TensorFlow support is not enabled.",
         )
+    ensure_converted_pb(pbtxt_file, pb_file)
+    ensure_converted_pb(pbtxt_file2, pb_file2)
+
     write_lmp_data(box, coord, type_OH, data_file)
     write_lmp_data(box, coord, type_HO, data_type_map_file)
     write_lmp_data(

source/lmp/tests/test_lammps_3types.py

@@ -1,7 +1,5 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
 import os
-import subprocess as sp
-import sys
 from pathlib import (
     Path,
 )
@@ -11,6 +9,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -244,19 +245,15 @@
 # https://github.com/lammps/lammps/blob/1e1311cf401c5fc2614b5d6d0ff3230642b76597/src/update.cpp#L193
 nktv2p = 1.6021765e6
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split()
-)
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
-
 
 def setup_module() -> None:
     if os.environ.get("ENABLE_TENSORFLOW", "1") != "1":
         pytest.skip(
             "Skip test because TensorFlow support is not enabled.",
         )
+    ensure_converted_pb(pbtxt_file, pb_file)
+    ensure_converted_pb(pbtxt_file2, pb_file2)
+
     write_lmp_data(box, coord, type_OH, data_file)
     write_lmp_data(box, coord, type_HO, data_type_map_file)
 

source/lmp/tests/test_lammps_dpa_jax.py

@@ -15,6 +15,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -222,16 +225,14 @@
 type_HO = np.array([2, 1, 1, 2, 1, 1])
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
-
-
 def setup_module():
     if os.environ.get("ENABLE_JAX", "1") != "1":
         pytest.skip(
             "Skip test because JAX support is not enabled.",
         )
+    if os.environ.get("ENABLE_TENSORFLOW", "1") == "1":
+        ensure_converted_pb(pbtxt_file2, pb_file2)
+
     write_lmp_data(box, coord, type_OH, data_file)
     write_lmp_data(box, coord, type_HO, data_type_map_file)
     write_lmp_data(

source/lmp/tests/test_lammps_dpa_pt.py

@@ -15,6 +15,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -220,16 +223,14 @@
 type_HO = np.array([2, 1, 1, 2, 1, 1])
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
-
-
 def setup_module() -> None:
     if os.environ.get("ENABLE_PYTORCH", "1") != "1":
         pytest.skip(
             "Skip test because PyTorch support is not enabled.",
         )
+    if os.environ.get("ENABLE_TENSORFLOW", "1") == "1":
+        ensure_converted_pb(pbtxt_file2, pb_file2)
+
     write_lmp_data(box, coord, type_OH, data_file)
     write_lmp_data(box, coord, type_HO, data_type_map_file)
     write_lmp_data(

source/lmp/tests/test_lammps_dpa_pt_nopbc.py

@@ -15,6 +15,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -218,16 +221,14 @@
 type_HO = np.array([2, 1, 1, 2, 1, 1])
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
-
-
 def setup_module() -> None:
     if os.environ.get("ENABLE_PYTORCH", "1") != "1":
         pytest.skip(
             "Skip test because PyTorch support is not enabled.",
         )
+    if os.environ.get("ENABLE_TENSORFLOW", "1") == "1":
+        ensure_converted_pb(pbtxt_file2, pb_file2)
+
     write_lmp_data(box, coord, type_OH, data_file)
     write_lmp_data(box, coord, type_HO, data_type_map_file)
     write_lmp_data(