test(lmp): avoid duplicate pb conversions in tests

source/lmp/tests/model_convert.py

@@ -0,0 +1,83 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Helpers for preparing converted TensorFlow graph files in LAMMPS tests."""
+
+from __future__ import (
+    annotations,
+)
+
+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 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:
+            if time.monotonic() - started >= _LOCK_TIMEOUT_SECONDS:
+                raise TimeoutError(f"Timed out waiting for {lock_file}")
+            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.check_output(
+            [
+                sys.executable,
+                "-m",
+                "deepmd",
+                "convert-from",
+                "pbtxt",
+                "-i",
+                str(source),
+                "-o",
+                str(tmp_path),
+            ]
+        )
+        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,
 )
@@ -56,13 +57,9 @@
 # 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()
-)
+ensure_converted_pb(pbtxt_file, pb_file)
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file2.resolve()} -o {pb_file2.resolve()}".split()
-)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module() -> None:

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,
 )
@@ -265,9 +266,8 @@
 mesh = 10
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split()
-)
+ensure_converted_pb(pbtxt_file, pb_file)
+ensure_converted_pb(dipole_pbtxt_file, dipole_pb_file)
 
 
 def setup_module() -> None:

source/lmp/tests/test_lammps.py

@@ -2,7 +2,6 @@
 import importlib
 import os
 import shutil
-import subprocess as sp
 import sys
 import tempfile
 from pathlib import (
@@ -15,6 +14,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -221,12 +223,8 @@
 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()
-)
+ensure_converted_pb(pbtxt_file, pb_file)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module() -> None:

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,
 )
@@ -244,12 +245,8 @@
 # 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()
-)
+ensure_converted_pb(pbtxt_file, pb_file)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module() -> None:

source/lmp/tests/test_lammps_dpa_jax.py

@@ -2,7 +2,6 @@
 import importlib
 import os
 import shutil
-import subprocess as sp
 import sys
 import tempfile
 from pathlib import (
@@ -15,6 +14,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -222,9 +224,7 @@
 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()
-)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module():

source/lmp/tests/test_lammps_dpa_pt.py

@@ -2,7 +2,6 @@
 import importlib
 import os
 import shutil
-import subprocess as sp
 import sys
 import tempfile
 from pathlib import (
@@ -15,6 +14,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -220,9 +222,7 @@
 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()
-)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module() -> None:

source/lmp/tests/test_lammps_dpa_pt_nopbc.py

@@ -2,7 +2,6 @@
 import importlib
 import os
 import shutil
-import subprocess as sp
 import sys
 import tempfile
 from pathlib import (
@@ -15,6 +14,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -218,9 +220,7 @@
 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()
-)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module() -> None:

source/lmp/tests/test_lammps_dpa_sel_pt.py

@@ -2,7 +2,6 @@
 import importlib
 import os
 import shutil
-import subprocess as sp
 import sys
 import tempfile
 from pathlib import (
@@ -15,6 +14,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -223,9 +225,7 @@
 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()
-)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module() -> None:

source/lmp/tests/test_lammps_faparam.py

@@ -2,8 +2,6 @@
 """Test LAMMPS fparam and aparam input."""
 
 import os
-import subprocess as sp
-import sys
 from pathlib import (
     Path,
 )
@@ -14,6 +12,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -134,9 +135,7 @@
 type_OH = np.array([1, 1, 1, 1, 1, 1])
 
 
-sp.check_output(
-    f"{sys.executable} -m deepmd convert-from pbtxt -i {pbtxt_file.resolve()} -o {pb_file.resolve()}".split()
-)
+ensure_converted_pb(pbtxt_file, pb_file)
 
 
 def setup_module() -> None:

source/lmp/tests/test_lammps_jax.py

@@ -2,7 +2,6 @@
 import importlib
 import os
 import shutil
-import subprocess as sp
 import sys
 import tempfile
 from pathlib import (
@@ -15,6 +14,9 @@
 from lammps import (
     PyLammps,
 )
+from model_convert import (
+    ensure_converted_pb,
+)
 from write_lmp_data import (
     write_lmp_data,
 )
@@ -222,9 +224,7 @@
 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()
-)
+ensure_converted_pb(pbtxt_file2, pb_file2)
 
 
 def setup_module():