Releases · chenggroup/ec-MLP

Recent Changes

Documentation Updates

007432c - Update documentation with new deployment guide and GitHub workflows
- Added CI/CD workflows for automated testing and documentation deployment
- Added comprehensive deployment guide (DEPLOYMENT_GUIDE.md)
- Updated documentation structure and improved formatting

Code Formatting and Cleanup

8ffb0dd - Code formatting improvements
- Updated formatting in LAMMPS plugin files
- Consistent code style across C++ files

Testing Infrastructure

a1496d8 - Added batch test script for LAMMPS
- New run_all_tests.sh script for automated testing
- Improved test organization with proper gitignore files
45f48f1 - Cleaned up test structure for verlet split dplr
- Reorganized test files and directories
- Removed redundant test output files
- Improved test consistency checking
589bb99 - Additional formatting improvements
- Updated pre-commit configuration
- Code style consistency across multiple files

Major Feature Developments

LAMMPS Integration Improvements

7514da1 - Major reconstruction of verlet/split for dplr
- Complete refactoring of verlet split implementation
- New modular architecture with separate kspace handling
- Improved code organization and maintainability
c90a21e - Extended verlet/split/dplr compatibility
- Made verlet/split/dplr applicable to more kspace styles
- Enhanced flexibility for different simulation configurations
- Improved installation and build process

Bug Fixes and Enhancements

64a7f74 - Added support for pppm/dplr with verlet/split/dplr
- Corrected self-energy computation for non-pppm/dplr k-space styles
- Enhanced compatibility with various kspace methods
986c6a6 - Fixed bugs in LAMMPS plugin
- Resolved issues in plugin initialization and execution
- Improved stability and reliability

Examples and Testing

c665e6a - Added comprehensive tests for verlet_split_dplr
- New bulk water test case with reference data
- Automated consistency checking between reference and test outputs
- Complete test infrastructure with input files and expected results
5541f3c - Updated electrode example
- Added complete electrode simulation example
- Included system data and configuration files

Code Organization

3caa204 - Reorganized project files
- Moved example files to appropriate directories
- Improved project structure and organization
- Enhanced maintainability

Documentation

35e4383 - Updated README and documentation
- Improved project documentation
- Enhanced user guides and API documentation

Dependency Management

f69c5ee - Added version requirement for numpy
- Specified numpy<2.0 requirement for compatibility
- Updated pyproject.toml with dependency constraints

Project Configuration Updates

Build System

1ae9213 - Fixed format bug in LAMMPS version number in CMakeLists.txt
6d47527 - Format improvements in CMakeLists.txt

Project Metadata

b4e5629 - Updated README and pyproject.toml
- Enhanced project description
- Updated version information and dependencies

Code Quality Improvements

Cleanup and Optimization

c99eb9b - Removed commented-out code
- Cleaned up legacy code in verlet_split_dplr.cpp
- Improved code readability
057e2bc - Removed redundant code in verlet/split/dplr
- Streamlined implementation
- Reduced code complexity

Testing Examples

2c8b6ea - Added comprehensive examples for verlet/split
- New reference and test examples
- Complete input/output data for validation
2f91847 - Updated existing examples
- Improved example configurations
- Enhanced test coverage
fd2c20f - Minor example updates
- Refined input parameters
- Improved output formatting

Technical Details

Commit Statistics

Total Commits: 27
Time Span: 6 months ago to 2025-11-25
Primary Contributors: Jia-Xin Zhu, hans
Files Changed: 100+ files across the project
Lines Added: ~150,000+ (including test data)
Lines Removed: ~120,000+ (mostly redundant test outputs)

Most Frequently Modified Files

src/lmp/verlet_split_dplr.cpp - Modified in 8+ commits
src/lmp/ecmlpplugin.cpp - Modified in 5+ commits
README.md - Modified in 4+ commits
.pre-commit-config.yaml - Modified in 3+ commits
src/lmp/CMakeLists.txt - Modified in 3+ commits

New Files Added

.github/workflows/ci.yml
.github/workflows/deploy-docs-ghpages.yml
.github/workflows/deploy-docs.yml
DEPLOYMENT_GUIDE.md
tests/lmp/run_all_tests.sh
src/lmp/verlet_split_kspace.cpp
src/lmp/verlet_split_kspace.h

Files Removed

src/lmp/mylmpplugin.cpp
Various test output files (dump.lammpstrj, log.lammps, etc.)

Summary

The v1.0.1 release includes significant improvements to the ec-MLP project since v1.0.0, including:

Major Architecture Refactoring: Complete reconstruction of the verlet/split implementation for better modularity and maintainability.
Enhanced LAMMPS Integration: Improved compatibility with various kspace styles and better plugin stability.
Comprehensive Testing: Added extensive test infrastructure with automated validation and consistency checking.
Documentation Improvements: Enhanced documentation with deployment guides and automated workflows.
Code Quality: Significant cleanup, formatting improvements, and removal of redundant code.
Example Enhancements: Added new examples and improved existing ones for better user guidance.

These changes collectively improve the reliability, usability, and maintainability of the ec-MLP project while maintaining backward compatibility with existing workflows.

Migration Notes

Breaking Changes

None explicitly identified, but users should verify their LAMMPS plugin configurations

Compatibility

Maintained backward compatibility with existing workflows
Enhanced compatibility with more kspace styles

Recommended Actions

Update LAMMPS plugin installations
Review new documentation for deployment procedures
Utilize new automated testing infrastructure for validation

Releases: chenggroup/ec-MLP

v1.0.1