rgpot 2.4.1__tar.gz → 2.4.2__tar.gz

{rgpot-2.4.1 → rgpot-2.4.2}/CppCore/rgpot/MetatomicPot/MetatomicEngineAbi.cc

@@ -16,18 +16,26 @@
 // When this engine is called from a Python host (pyeonclient / nanobind) the
 // GIL is often still held. Torch autograd refuses that. Soft-resolve CPython
 // thread APIs so pure C++ hosts (eonclient binary) need no libpython link.
+//
+// Only SaveThread when PyGILState_Check() is true — nested release (Job.run
+// already dropped the GIL) must not call SaveThread again.
 namespace {
 struct SoftGilRelease {
+  using CheckFn = int (*)();
   using SaveFn = void *(*)();
   using RestoreFn = void (*)(void *);
   void *tstate = nullptr;
   RestoreFn restore = nullptr;
   SoftGilRelease() {
+    auto *check = reinterpret_cast<CheckFn>(
+        dlsym(RTLD_DEFAULT, "PyGILState_Check"));
     auto *save = reinterpret_cast<SaveFn>(
         dlsym(RTLD_DEFAULT, "PyEval_SaveThread"));
     restore = reinterpret_cast<RestoreFn>(
         dlsym(RTLD_DEFAULT, "PyEval_RestoreThread"));
-    if (save && restore) {
+    // check==nullptr: not in a Python process (or old CPython); skip.
+    // check()==0: GIL already released by the host (e.g. nanobind).
+    if (check && check() && save && restore) {
       tstate = save();
     }
   }

{rgpot-2.4.1 → rgpot-2.4.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: rgpot
-Version: 2.4.1
+Version: 2.4.2
 Summary: Potential energy surfaces for atomistic simulation (LJ + Metatomic multi-ABI dlopen; nanobind abi3)
 Keywords: potential,Lennard-Jones,metatomic,rgpot,potlib,dlopen,nanobind,abi3
 Author-Email: Rohit Goswami <rgoswami@ieee.org>

rgpot-2.4.2/docs/newsfragments/+gil-nested-safe.fixed.md

@@ -0,0 +1 @@
+SoftGilRelease in the metatomic C ABI only calls PyEval_SaveThread when PyGILState_Check is true, so nested GIL release from pyeonclient Job.run is safe.

{rgpot-2.4.1 → rgpot-2.4.2}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rgpot"
-version = "2.4.1"
+version = "2.4.2"
 description = "Potential energy surfaces for atomistic simulation (LJ + Metatomic multi-ABI dlopen; nanobind abi3)"
 readme = "README.md"
 license = { text = "MIT" }