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Patch release in preparation for upcoming LAMMPS integration.

Closes #101
Adds some autoreconf build artifacts to repo.
Contains numerous minor bugfixes.

jihuh and others added 30 commits September 3, 2025 16:15
Fixed minor typo in example/normal_modes
Co-Authored-By: Brian C. Ferrari <[email protected]>
Updated README.md to document realspace_cutoff
Reduced optimization level from -O3 to -O2 for both CXXFLAGS and LINKFLAGS. O3 is no longer recommended for LAMMPS
@Miniland1333 Miniland1333 requested a review from Copilot November 18, 2025 07:42
@Miniland1333 Miniland1333 self-assigned this Nov 18, 2025
Copilot finished reviewing on behalf of Miniland1333 November 18, 2025 07:43
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Pull Request Overview

This PR prepares MBX v1.3.2 for LAMMPS integration by adding autoreconf build artifacts and addressing various minor bugfixes. The key changes include:

  • Version bump from 1.3.0 to 1.3.2
  • Addition of generated build system files (Makefile.in, config.h.in, build-aux scripts)
  • MPI compatibility improvements
  • Removal of unused variables
  • Code cleanup and API enhancements

Reviewed Changes

Copilot reviewed 34 out of 38 changed files in this pull request and generated 13 comments.

Show a summary per file
File Description
configure.ac Version updated to 1.3.2, C++17 enabled by default, added pkg-config and version header generation
src/bblock/external_call.cpp Fixed typo, added energy decomposition API functions
src/bblock/system.h Added static version getter function
src/main/normal-modes.cpp Fixed argument count check, changed atoi to stoi
src/potential/*/h files Improved MPI compatibility checks
src/potential/dispersion/* Removed unused maxnmon variable
src/potential/3b/poly-3b-v2x.cpp Fixed malformed string literals in debug output
plugins/lammps/USER-MBX/* Updated C++ standard to C++17, fixed shell script syntax
src/Makefile.am Reorganized header lists for clarity
plugins/python/mbx/mbx.py Added energy decomposition functions
README.md Updated version, clarified realspace_cutoff documentation

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*.o
*.Po
Makefile.in
*.Po
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[nitpick] The .gitignore previously excluded Makefile.in, but this file is now being added to the repository as a build artifact. While this is intentional for this release, it's worth noting that typically generated files like Makefile.in are not committed. However, this appears to be a deliberate decision for the autoreconf artifacts.

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codecov bot commented Nov 18, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.47%. Comparing base (56100d3) to head (e0acb0d).
⚠️ Report is 244 commits behind head on master.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #102      +/-   ##
==========================================
+ Coverage   93.41%   93.47%   +0.06%     
==========================================
  Files         103      104       +1     
  Lines       61130    61212      +82     
==========================================
+ Hits        57102    57220     +118     
+ Misses       4028     3992      -36     
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@Miniland1333 Miniland1333 marked this pull request as draft November 25, 2025 02:10
@Miniland1333 Miniland1333 changed the title Release MBX v1.3.2 Release MBX v1.3.3 Nov 25, 2025
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6 participants