Release notes

Release notes#

[v2.11.1] - 2026-03-01#

Added#

External potential documentation#

The user guide now includes a full specification of the file-based external potential (ext_pot) protocol, covering the FORCE_INPUT and FORCE_OUTPUT file formats, atomic number and Cartesian coordinate conventions, and expected energy/force units. Wrapper examples for DeePMD-kit and ASE are provided. Conda-forge availability badges have been added to all potential documentation pages.

Developer#

ExtPotTest unit test#

A Catch2 unit test exercises the full ext_pot round-trip: writes atomic positions, invokes a harmonic spring calculator, reads back forces, and verifies energy and force values against analytic expectations.

Fixed#

ext_pot enum mapping#

PotType::EXT was renamed to PotType::EXT_POT so that magic_enum correctly maps the potential = ext_pot configuration string. Previously the string ext_pot did not match the enum name EXT, causing silent fallback to UNKNOWN and a confusing error about unsupported potential types.

Conda-forge Windows serve mode (packaging)#

Three fixes were applied to the rgpot subproject for Windows MSVC builds on conda-forge (eon-feedstock PR #23). These do not affect eOn source code directly but are required for the conda-forge package:

  • capnpc to capnp compile: Windows capnpc.EXE does not support the -o flag; the portable capnp compile subcommand is used instead.

  • .c++ to .cpp rename: MSVC cl.exe does not recognize the .c++ extension that Cap’n Proto generates; a Python wrapper renames the output.

  • ws2_32 linkage: Cap’n Proto’s kj-async uses Winsock2 on Windows but the conda-forge package does not export it as a transitive dependency; ws2_32 is now linked conditionally through ptlrpc_dep.

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