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Release MBX v1.3.3 #102
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Release MBX v1.3.3 #102
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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
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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 |
Copilot
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Nov 18, 2025
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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.
Codecov Report✅ All modified and coverable lines are covered by tests. 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
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Patch release in preparation for upcoming LAMMPS integration.
Closes #101
Adds some
autoreconfbuild artifacts to repo.Contains numerous minor bugfixes.