rgpot 2.4.0__tar.gz → 2.4.2__tar.gz

{rgpot-2.4.0 → rgpot-2.4.2}/CppCore/rgpot/MetatomicPot/MetatomicEngineAbi.cc

@@ -7,11 +7,48 @@
 
 #include <cstdio>
 #include <cstring>
+#include <dlfcn.h>
 #include <exception>
 #include <memory>
 #include <string>
 #include <vector>
 
+// 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"));
+    // 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();
+    }
+  }
+  ~SoftGilRelease() {
+    if (tstate && restore) {
+      restore(tstate);
+    }
+  }
+  SoftGilRelease(const SoftGilRelease &) = delete;
+  SoftGilRelease &operator=(const SoftGilRelease &) = delete;
+};
+} // namespace
+
 struct RgpotMtaPot {
   std::unique_ptr<rgpot::MetatomicPot> impl;
 };
@@ -72,6 +109,7 @@ int rgpot_mta_force(RgpotMtaPot *pot, long nAtoms, const double *positions,
       !box || nAtoms <= 0)
     return 1;
   try {
+    SoftGilRelease no_gil;
     std::vector<double> Fbuf(static_cast<size_t>(nAtoms) * 3);
     rgpot::ForceOut out{Fbuf.data(), 0.0, 0.0};
     rgpot::ForceInput in{static_cast<size_t>(nAtoms), positions, atomicNrs,

{rgpot-2.4.0 → rgpot-2.4.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: rgpot
-Version: 2.4.0
+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>
@@ -21,7 +21,7 @@ Project-URL: Changelog, https://github.com/OmniPotentRPC/rgpot/blob/main/CHANGEL
 Requires-Python: >=3.10
 Requires-Dist: numpy>=1.24
 Provides-Extra: metatomic
-Requires-Dist: torch>=2.3; extra == "metatomic"
+Requires-Dist: torch>=2.7; extra == "metatomic"
 Requires-Dist: metatensor-core>=0.1.0; extra == "metatomic"
 Requires-Dist: metatensor-torch>=0.6.0; extra == "metatomic"
 Requires-Dist: metatomic-torch>=0.1.0; extra == "metatomic"
@@ -58,6 +58,37 @@ RPC clients may request compatible units through `ForceInput.lengthUnit` and
 `ForceInput.energyUnit`.
 
 
+## Python (PyPI)
+
+Install the manylinux wheel (nanobind **abi3**, Python >= 3.12 for the stable
+ABI extension; requires-python is >= 3.10 for pure metadata):
+
+    pip install rgpot
+    # Metatomic path (engine libs resolve from these packages at runtime):
+    pip install 'rgpot[metatomic]'
+    # or: pip install torch metatomic-torch metatensor-torch metatensor-core vesin
+
+Lennard-Jones needs only `numpy`. Metatomic uses **dlopen** of a bundled
+engine:
+
+-   layout: `rgpot/lib/torch-X.Y/libmetatomic_engine.so`
+-   picker: installed `torch` major (same multi-ABI idea as metatomic-torch)
+-   **supported torch majors: 2.7 and newer** (wheels ship 2.7–2.13 engines)
+-   torch 2.6 and older are not supported for Metatomic dlopen
+
+```python
+import numpy as np
+import rgpot
+
+print(rgpot.__version__)
+print(rgpot.available_metatomic_engine_abis())  # e.g. 2.7 .. 2.13
+# energy, forces, variance = rgpot.evaluate_metatomic(
+#     positions, atom_types, box, model_path="model.pt")
+```
+
+See <https://pypi.org/project/rgpot/>.
+
+
 ## Build And Test
 
 Meson is the primary build path.
@@ -136,7 +167,7 @@ RPC client types:
 <tr>
 <td class="org-left"><code>MetatomicPot</code></td>
 <td class="org-left"><code>Metatomic:&lt;model_path&gt;</code></td>
-<td class="org-left">Enable with <code>-Dwith_metatomic=true</code>; use pixi env <code>metatomicbld</code></td>
+<td class="org-left">Enable with <code>-Dwith_metatomic=true</code>; use pixi env <code>metatomicbld</code>. Pip engines: torch 2.7+</td>
 </tr>
 
 <tr>

{rgpot-2.4.0 → rgpot-2.4.2}/README.md

@@ -23,6 +23,37 @@ RPC clients may request compatible units through `ForceInput.lengthUnit` and
 `ForceInput.energyUnit`.
 
 
+## Python (PyPI)
+
+Install the manylinux wheel (nanobind **abi3**, Python >= 3.12 for the stable
+ABI extension; requires-python is >= 3.10 for pure metadata):
+
+    pip install rgpot
+    # Metatomic path (engine libs resolve from these packages at runtime):
+    pip install 'rgpot[metatomic]'
+    # or: pip install torch metatomic-torch metatensor-torch metatensor-core vesin
+
+Lennard-Jones needs only `numpy`. Metatomic uses **dlopen** of a bundled
+engine:
+
+-   layout: `rgpot/lib/torch-X.Y/libmetatomic_engine.so`
+-   picker: installed `torch` major (same multi-ABI idea as metatomic-torch)
+-   **supported torch majors: 2.7 and newer** (wheels ship 2.7–2.13 engines)
+-   torch 2.6 and older are not supported for Metatomic dlopen
+
+```python
+import numpy as np
+import rgpot
+
+print(rgpot.__version__)
+print(rgpot.available_metatomic_engine_abis())  # e.g. 2.7 .. 2.13
+# energy, forces, variance = rgpot.evaluate_metatomic(
+#     positions, atom_types, box, model_path="model.pt")
+```
+
+See <https://pypi.org/project/rgpot/>.
+
+
 ## Build And Test
 
 Meson is the primary build path.
@@ -101,7 +132,7 @@ RPC client types:
 <tr>
 <td class="org-left"><code>MetatomicPot</code></td>
 <td class="org-left"><code>Metatomic:&lt;model_path&gt;</code></td>
-<td class="org-left">Enable with <code>-Dwith_metatomic=true</code>; use pixi env <code>metatomicbld</code></td>
+<td class="org-left">Enable with <code>-Dwith_metatomic=true</code>; use pixi env <code>metatomicbld</code>. Pip engines: torch 2.7+</td>
 </tr>
 
 <tr>

rgpot-2.4.2/docs/newsfragments/+gil-c-abi-force.fixed.md

@@ -0,0 +1 @@
+Metatomic C ABI engines soft-release the GIL so pyeonclient Job.run can evaluate forces under torch autograd without a fat metatomic link.

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-2.4.0 → rgpot-2.4.2}/docs/newsfragments/+pip-multi-torch-engines.added.md

@@ -1,3 +1,4 @@
-Metatomic engines are built for every torch major shipped by metatomic-torch
+Metatomic engines are built for each supported torch major
 (``rgpot/lib/torch-X.Y/libmetatomic_engine.so``) and selected at runtime from
 the installed torch version — same multi-ABI model as metatomic-torch itself.
+The pip product covers **torch 2.7 and newer**; earlier majors are out of scope.

{rgpot-2.4.0 → rgpot-2.4.2}/docs/newsfragments/+pip-nanobind-abi3-multi-torch.added.md

@@ -1,4 +1,5 @@
 Python bindings use **nanobind** with **stable ABI** (abi3 / Py_LIMITED_API 3.12)
 when built on Python >= 3.12 (same policy as pyeonclient). Metatomic engines are
 packed multi-ABI under ``rgpot/lib/torch-X.Y/`` and selected from the installed
-torch major at runtime.
+torch major at runtime. Supported libtorch majors start at **2.7** (engines for
+2.7–2.13 ship in the manylinux wheel); torch 2.6 and older are not bundled.

rgpot-2.4.2/docs/newsfragments/+pip-rgpot-wheel.added.md

@@ -0,0 +1,3 @@
+Python package `rgpot` is pip-installable: core Lennard-Jones bindings via
+meson-python wheels (`import rgpot; rgpot.evaluate_lj(...)`), plus optional
+Metatomic multi-ABI engines for **torch 2.7+**.

{rgpot-2.4.0 → rgpot-2.4.2}/docs/orgmode/howto/embedding.org

@@ -82,6 +82,15 @@ The Meson build supplements Torch CMake discovery with explicit =-L= /
 =-rpath= / =-ltorch_cpu= taken from =python3 -c 'import torch; ...'= so
 =libtorch_cpu.so= resolves under conda/pixi layouts.
 
+For the *pip* wheel (nanobind abi3 + multi-ABI =dlopen= engines, torch *2.7+*),
+see:
+
+#+begin_export rst
+:doc:`pip-python`
+#+end_export
+
+instead of embedding as a subproject.
+
 ** CMake
 
 rgpot also provides a CMake build.

rgpot-2.4.2/docs/orgmode/howto/pip-python.org

@@ -0,0 +1,91 @@
+#+TITLE: Python package (PyPI)
+#+OPTIONS: toc:nil todo:nil num:nil author:nil title:nil
+#+STARTUP: content
+
+* Python package (PyPI)
+
+The =rgpot= package on [[https://pypi.org/project/rgpot/][PyPI]] ships manylinux wheels with:
+
+- Lennard-Jones via a *nanobind* extension (=_core.abi3.so=, stable ABI /
+  =Py_LIMITED_API= 3.12 when built on CPython >= 3.12)
+- Metatomic force evaluation via *dlopen* of a portable C-ABI engine plugin
+
+This is separate from the Cap'n Proto RPC path (=potserv=).
+LJ needs only =numpy=; Metatomic needs the optional dependency stack below.
+
+** Install
+
+#+begin_src bash
+pip install -U rgpot
+# Metatomic path (provides the NEEDED shared libs at runtime):
+pip install 'rgpot[metatomic]'
+# equivalent:
+# pip install torch metatomic-torch metatensor-torch metatensor-core vesin
+#+end_src
+
+** Multi-ABI engines and torch floor
+
+Engines live in the wheel as:
+
+#+begin_example
+rgpot/lib/torch-X.Y/libmetatomic_engine.so
+#+end_example
+
+At import time, =rgpot.default_metatomic_engine_path()= picks the directory that
+matches the installed =torch= major (same multi-ABI idea as metatomic-torch).
+
+| Torch major | Bundled engine (typical wheel) |
+|-------------+--------------------------------|
+| 2.7 and newer | Supported (wheels ship 2.7–2.13) |
+| 2.6 and older | Not supported for Metatomic dlopen |
+
+Optional dependency pins match the floor (=torch>=2.7=).
+List what the installed wheel actually contains:
+
+#+begin_src python
+import rgpot
+print(rgpot.__version__)
+print(rgpot.available_metatomic_engine_abis())
+print(rgpot.default_metatomic_engine_path())
+#+end_src
+
+** Minimal LJ example
+
+#+begin_src python
+import numpy as np
+import rgpot
+
+pos = np.ascontiguousarray([[0.0, 0.0, 0.0], [1.1, 0.0, 0.0]], dtype=np.float64)
+types = np.ascontiguousarray([1, 1], dtype=np.int32)
+box = np.ascontiguousarray(np.eye(3) * 10.0, dtype=np.float64)
+energy, forces, virial = rgpot.evaluate_lj(pos, types, box)
+print(energy, forces.shape)
+#+end_src
+
+** Metatomic dlopen
+
+#+begin_src python
+import numpy as np
+import rgpot
+
+# torch must be importable first so the engine's DT_NEEDED libs resolve
+# to the same process image.
+energy, forces, variance = rgpot.evaluate_metatomic(
+    positions,   # (N, 3) float64 C-contiguous
+    atom_types,  # (N,) int32
+    box,         # (3, 3) float64
+    model_path="model.pt",
+    # engine_path=...  optional override; default uses torch-X.Y picker
+    device="cpu",
+)
+#+end_src
+
+Override the engine with =RGPOT_METATOMIC_ENGINE= / =METATOMIC_ENGINE= if needed.
+
+** Related
+
+#+begin_export rst
+- In-tree C++ ``MetatomicPot`` (Meson ``-Dwith_metatomic=true``):
+  :doc:`embedding` and :doc:`../reference/architecture`
+- RPC server path remains ``potserv``; this page is the pip product only
+#+end_export

{rgpot-2.4.0 → rgpot-2.4.2}/docs/orgmode/index.org

@@ -43,6 +43,15 @@ optional xTB / tblite / metatomic backends, and runtime-loaded quantum engines.
 Both quantum frontends keep geometry on ~ForceInput~ and carry method options in
 the matching ~PotentialConfig~ arm.
 
+The pip package (~pip install rgpot~) ships nanobind abi3 bindings and multi-ABI
+Metatomic engines for *torch 2.7+*.
+See:
+
+#+begin_export rst
+:doc:`howto/pip-python`
+#+end_export
+
+
 #+begin_src bash
 git clone https://github.com/OmniPotentRPC/rgpot.git
 cd rgpot && pixi shell -e rpctest
@@ -62,6 +71,7 @@ meson compile -C bbdir && meson test -C bbdir
    :maxdepth: 2
    :caption: How-To Guides
 
+   howto/pip-python
    howto/embedding
    howto/integration
    howto/eindir-anneal

{rgpot-2.4.0 → rgpot-2.4.2}/docs/orgmode/reference/architecture.org

@@ -189,6 +189,19 @@ Build with the =metatomicbld= pixi env (linux-64; pulls torch, metatomic-torch,
 and vesin =>=0.5.2,<0.6= from PyPI). CI job =potentials_metatomic= in =ci-
 orchestrator.yml=.
 
+The *pip* product (=rgpot= on PyPI) does not link Metatomic into the Python
+extension.
+It =dlopen=s a portable =libmetatomic_engine.so= chosen from
+=rgpot/lib/torch-X.Y/= for the installed torch major.
+Supported torch majors for bundled engines start at *2.7* (wheels ship
+2.7–2.13).
+See:
+
+#+begin_export rst
+:doc:`../howto/pip-python`
+#+end_export
+
+
 All feature-gated potentials are detected via =pkg-config= / =cmake= and
 controlled by Meson options.
 

{rgpot-2.4.0 → rgpot-2.4.2}/docs/orgmode/tutorials/quickstart.org

@@ -78,10 +78,11 @@ NWCHEMC_LIBRARY=/path/to/libnwchemc.so ./bbdir/CppCore/potserv 12345 NWChem
 
 ** Next steps
 
-- [[file:../reference/architecture.org][Architecture overview]] for the layer
-diagram and design rationale
-- [[file:../howto/integration.org][Integration guide]] for embedding rgpot into
-external projects (e.g. eOn)
-- [[file:../howto/embedding.org][Embedding as a subproject]] for using rgpot as a
-meson/cmake dependency
-- [[file:../changelog.org][Changelog]] for release history
+#+begin_export rst
+- :doc:`../howto/pip-python` — ``pip install rgpot`` (LJ + Metatomic multi-ABI
+  engines, torch 2.7+)
+- :doc:`../reference/architecture` — architecture overview
+- :doc:`../howto/integration` — embedding into external projects
+- :doc:`../howto/embedding` — meson/cmake subproject
+- :doc:`../changelog` — release history
+#+end_export

{rgpot-2.4.0 → rgpot-2.4.2}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rgpot"
-version = "2.4.0"
+version = "2.4.2"
 description = "Potential energy surfaces for atomistic simulation (LJ + Metatomic multi-ABI dlopen; nanobind abi3)"
 readme = "README.md"
 license = { text = "MIT" }
@@ -33,8 +33,9 @@ Changelog = "https://github.com/OmniPotentRPC/rgpot/blob/main/CHANGELOG.md"
 [project.optional-dependencies]
 # Runtime Python stack for the Metatomic engine (torch + metatomic from PyPI).
 # The engine .so is built into the wheel; these packages provide the NEEDED libs.
+# Bundled multi-ABI engines cover torch 2.7+ (see README).
 metatomic = [
-  "torch>=2.3",
+  "torch>=2.7",
   "metatensor-core>=0.1.0",
   "metatensor-torch>=0.6.0",
   "metatomic-torch>=0.1.0",
@@ -50,8 +51,9 @@ requires = [
   "ninja",
   "nanobind>=2.2",
   "numpy>=1.24",
-  # Build-time for libmetatomic_engine.so (same purelib layout at runtime)
-  "torch>=2.3",
+  # Build-time for libmetatomic_engine.so (same purelib layout at runtime).
+  # Multi-ABI pack targets torch 2.7+; older majors are not shipped.
+  "torch>=2.7",
   "metatensor-core",
   "metatensor-torch",
   "metatomic-torch",

{rgpot-2.4.0 → rgpot-2.4.2}/python/rgpot/__init__.py

@@ -6,6 +6,9 @@ Core: Lennard-Jones. Metatomic path uses **dlopen** of a portable
   ``rgpot/lib/torch-X.Y/libmetatomic_engine.so``
 
 selected from the installed ``torch`` major (same layout as metatomic-torch).
+
+Supported torch majors for bundled engines: **2.7 and newer**. Older torch
+builds may still import LJ, but Metatomic dlopen needs a matching engine.
 """
 
 from __future__ import annotations
@@ -68,7 +71,10 @@ def default_metatomic_engine_path() -> str | None:
 
 
 def available_metatomic_engine_abis() -> list[str]:
-    """List torch-X.Y majors for which a bundled engine is present."""
+    """List torch-X.Y majors for which a bundled engine is present.
+
+    PyPI wheels ship engines for torch 2.7+ (see package README).
+    """
     here = Path(__file__).resolve().parent / "lib"
     out: list[str] = []
     if not here.is_dir():

{rgpot-2.4.0 → rgpot-2.4.2}/readme_src.org

@@ -23,6 +23,38 @@ Native rgpot units are eV and Angstrom.
 RPC clients may request compatible units through ~ForceInput.lengthUnit~ and
 ~ForceInput.energyUnit~.
 
+** Python (PyPI)
+
+Install the manylinux wheel (nanobind **abi3**, Python >= 3.12 for the stable
+ABI extension; requires-python is >= 3.10 for pure metadata):
+
+#+begin_src bash
+pip install rgpot
+# Metatomic path (engine libs resolve from these packages at runtime):
+pip install 'rgpot[metatomic]'
+# or: pip install torch metatomic-torch metatensor-torch metatensor-core vesin
+#+end_src
+
+Lennard-Jones needs only ~numpy~. Metatomic uses **dlopen** of a bundled
+engine:
+
+- layout: ~rgpot/lib/torch-X.Y/libmetatomic_engine.so~
+- picker: installed ~torch~ major (same multi-ABI idea as metatomic-torch)
+- **supported torch majors: 2.7 and newer** (wheels ship 2.7–2.13 engines)
+- torch 2.6 and older are not supported for Metatomic dlopen
+
+#+begin_src python
+import numpy as np
+import rgpot
+
+print(rgpot.__version__)
+print(rgpot.available_metatomic_engine_abis())  # e.g. 2.7 .. 2.13
+# energy, forces, variance = rgpot.evaluate_metatomic(
+#     positions, atom_types, box, model_path="model.pt")
+#+end_src
+
+See https://pypi.org/project/rgpot/ .
+
 ** Build And Test
 
 Meson is the primary build path.
@@ -67,7 +99,7 @@ ctest --test-dir build_client --output-on-failure
 | =CuH2Pot= | =CuH2= | Built-in Cu-H EAM potential |
 | =XTBPot= | =XTB=, =GFNFF=, =GFN0xTB=, =GFN1xTB= | Enable with =-Dwith_xtb=true=; use pixi env =xtbbld= or =tbbld= |
 | =TBLitePot= | =TBLite=, =TBLiteGFN1=, =TBLiteIPEA1= | Enable with =-Dwith_tblite=true=; use pixi env =tblitebld= or =tbbld= |
-| =MetatomicPot= | =Metatomic:<model_path>= | Enable with =-Dwith_metatomic=true=; use pixi env =metatomicbld= |
+| =MetatomicPot= | =Metatomic:<model_path>= | Enable with =-Dwith_metatomic=true=; use pixi env =metatomicbld=. Pip engines: torch 2.7+ |
 | =NWChemPot= | =NWChem= | Frontend always builds; load =libnwchemc= from the split =nwchemc= project at runtime |
 | =CPMDPot= | =CPMD= | Frontend always builds; load =libcpmdc= from the split =cpmdc= project at runtime |
 

{rgpot-2.4.0 → rgpot-2.4.2}/scripts/rgpot_build_multi_abi_engines.sh

@@ -1,31 +1,48 @@
 #!/usr/bin/env bash
-# Build libmetatomic_engine.so for every torch major metatomic ships.
+# Build libmetatomic_engine.so for supported torch majors (product floor: 2.7+).
 # Stages: build/multi-abi-engines/torch-X.Y/libmetatomic_engine.so
 #
 # Links against isolated libtorch per major (CPU). When the build CPython has
-# no torch wheel for an old major, downloads a manylinux wheel for cp312 and
+# no torch wheel for a major, downloads a manylinux wheel for cp312 and
 # extracts libtorch (C++ ABI is per torch major, not per CPython tag).
+#
+# Default majors: intersection of metatomic-torch's torch-* layout with >= 2.7.
+# Override with RGPOT_TORCH_MAJORS="2.7 2.9 2.13".
 set -euo pipefail
 ROOT="$(cd "$(dirname "$0")/.." && pwd)"
 cd "$ROOT"
 PY="${RGPOT_BUILD_PYTHON:-python3}"
 ABI_ROOT="${RGPOT_ABI_ROOT:-$HOME/tmp/rgpot-multi-abi}"
 STAGING="${RGPOT_ABI_STAGING:-$ROOT/build/multi-abi-engines}"
+# Skip libtorch older than this (incomplete CPU wheels / link failures).
+MIN_TORCH_MAJOR="${RGPOT_MIN_TORCH_MAJOR:-2.7}"
 mkdir -p "$ABI_ROOT" "$STAGING"
 
 HOST_PURE=$("$PY" -c 'import sysconfig; print(sysconfig.get_paths()["purelib"])')
 [[ -d "$HOST_PURE/metatomic/torch" ]] || { echo "ERROR: need metatomic-torch in $HOST_PURE" >&2; exit 1; }
 
 if [[ -z "${RGPOT_TORCH_MAJORS:-}" ]]; then
-  RGPOT_TORCH_MAJORS=$("$PY" - <<'PY'
+  RGPOT_TORCH_MAJORS=$("$PY" - <<PY
 from pathlib import Path
 import sysconfig
+min_maj = tuple(int(x) for x in "$MIN_TORCH_MAJOR".split("."))
 p = Path(sysconfig.get_paths()["purelib"]) / "metatomic" / "torch"
-print(" ".join(sorted(d.name.removeprefix("torch-") for d in p.glob("torch-*") if d.is_dir())))
+out = []
+for d in sorted(p.glob("torch-*")):
+    if not d.is_dir():
+        continue
+    ver = d.name.removeprefix("torch-")
+    try:
+        maj = tuple(int(x) for x in ver.split(".")[:2])
+    except ValueError:
+        continue
+    if maj >= min_maj:
+        out.append(ver)
+print(" ".join(out))
 PY
 )
 fi
-echo "MAJORS=$RGPOT_TORCH_MAJORS"
+echo "MAJORS=$RGPOT_TORCH_MAJORS (floor $MIN_TORCH_MAJOR)"
 echo "STAGING=$STAGING ABI_ROOT=$ABI_ROOT"
 
 ensure_torch_prefix() {

{rgpot-2.4.0 → rgpot-2.4.2}/scripts/rgpot_pack_multi_abi_engines.sh

@@ -2,15 +2,17 @@
 # Build libmetatomic_engine.so for each torch major and inject into a wheel as
 #   rgpot/lib/torch-X.Y/libmetatomic_engine.so
 #
+# Product support floor: torch 2.7+. Defaults cover 2.7–2.13.
+#
 # Usage:
-#   RGPOT_TORCH_MAJORS="2.9 2.13" ./scripts/rgpot_pack_multi_abi_engines.sh dist/rgpot-*.whl
+#   RGPOT_TORCH_MAJORS="2.7 2.9 2.13" ./scripts/rgpot_pack_multi_abi_engines.sh dist/rgpot-*.whl
 #
 # Requires: existing wheel, compilers, patchelf, pip network (or pre-seeded
 # torch CPU wheels). Builds each ABI in an isolated prefix under $RGPOT_ABI_ROOT.
 set -euo pipefail
 ROOT="$(cd "$(dirname "$0")/.." && pwd)"
 WHL="${1:?path to rgpot wheel}"
-MAJORS="${RGPOT_TORCH_MAJORS:-2.9 2.10 2.11 2.12 2.13}"
+MAJORS="${RGPOT_TORCH_MAJORS:-2.7 2.8 2.9 2.10 2.11 2.12 2.13}"
 ABI_ROOT="${RGPOT_ABI_ROOT:-$HOME/tmp/rgpot-multi-abi}"
 PY="${RGPOT_BUILD_PYTHON:-python3}"
 mkdir -p "$ABI_ROOT"

rgpot-2.4.0/docs/newsfragments/+pip-rgpot-wheel.added.md

@@ -1 +0,0 @@
-Python package `rgpot` is pip-installable: core Lennard-Jones bindings via meson-python wheels (`import rgpot; rgpot.evaluate_lj(...)`).