Release notes

Release notes#

[v2.12.0] - 2026-03-08#

Removed#

_potcalls.log text logger#

The per-instance FileScoped text logger that emitted QUILL_LOG_TRACE_L3 on every get_ef() call has been removed. The dead static counters Potential::fcalls, fcallsTotal, wu_fcallsTotal, and totalUserTime are also removed. Output is now _potcalls.json with structured per-instance records (see PotRegistry below).

Added#

PotRegistry#

A thread-safe, enum-indexed singleton (PotRegistry) tracks per-instance potential lifecycle: creation time, destruction time, force call count, and a unique ID. Per-type aggregate counters use relaxed atomics for lock-free force_calls, created, and alive tracking. Per-instance records are mutex-protected and appended on destruction.

Force call delta tracking is restored in SafeHyperJob, TADJob, ParallelReplicaJob, ReplicaExchangeJob, NudgedElasticBandJob, BasinHoppingJob, HessianJob, PrefactorJob, and MonteCarloJob using PotRegistry::get().total_force_calls().

Unit tests: 6 test cases, 38 assertions covering lifecycle, force calls, delta tracking, reset, JSON output, multi-type, and instance records.

SafeMath.h#

Guarded arithmetic functions (safe_div, safe_recip, safe_acos, safe_sqrt, safe_atan_ratio) and an Eigen-aware safe_normalized template. These prevent SIGFPE from division-by-zero and domain errors without changing results for valid inputs.

Quill logging backend#

Replaced spdlog/fmt with quill for lock-free asynchronous logging. The new EonLogger.h API provides eonc::log::Scoped (RAII console logger) and eonc::log::FileScoped (RAII file logger) helpers, reducing boilerplate from 14 lines to 1.

Changed#

namespace eonc#

All client classes, enums, and helper namespaces are wrapped under namespace eonc. The helper_functions namespace is renamed to helpers. Backward-compatible using aliases are provided at global scope. using namespace std is removed from all client headers.

Other changes#

  • Replace cxxopts with argum for CLI parsing (C++20). (#320)

  • Replace per-site scoped_interpreter guards with lazy singleton eonc::ensure_interpreter() in PyGuard.h. (#324)

  • Updated metatomic ecosystem: torch 2.10, metatomic-torch 0.1.9+, metatensor-torch 0.8.4+, vesin/vesin-torch 0.5.2+, metatrain 2026.2.1+.

  • Updated vesin to v0.5.2: per-dimension periodicity (bool[3]) and VesinDevice struct syntax.

  • Switched all logging macros from bare LOG_* to QUILL_LOG_* with QUILL_DISABLE_NON_PREFIXED_MACROS to prevent macro collisions.

  • Optimized quill backend: reduced sleep duration (100us -> 10us), larger transit buffer (256 -> 2048), faster flush interval (200ms -> 100ms).

Fixed#

  • Fix ASE_POT compilation errors and rename -DASE_POT to -DWITH_ASE_POT. (#321)

  • Fix [IDimerRot] column misalignment. (#322)

  • Suppress FPE trapping during libtorch operations in MetatomicPotential. (#323)

  • Change uncertainty_threshold default from 0.1 to -1 (disabled). (#325)

  • Fixed quill migration test failures: logger initialization, ConfigParser defaults, MSVC -DNOMINMAX. (#327)

  • Guard unprotected floating-point divisions and .normalize() calls across 12 source files using eonc::safemath utilities.

  • Make POSIX FPE signal handler async-signal-safe.

  • Use -isystem for pip-installed metatomic/vesin includes to suppress third-party warnings.

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