Overview
- Updated binomial, and Poisson by @bjornstenqvist in #14
- Updated manual, documentation, and created multipole_field by @bjornstenqvist in #15
- Include ion-quadrupole interactions by @bjornstenqvist in #16
- Updated neutralizing background and truncated Ewald by @bjornstenqvist in #17
- Truncated Ewald, among others by @bjornstenqvist in #18
- Reciprocal Ewald terms by @mlund in #19
- Refactoring of
Ewalddataand reciprocal Ewald by @mlund in #21 - Split headers into separate files by @mlund in #22
- Create cmake-single-platform.yml by @mlund in #23
- [breaking] Add interface library target and modernize CMake build by @mlund in #24
Full Changelog: v1.2...v1.3
✨ Features
-
Quadrupole Support
- Added quadrupole potential and corresponding tests.
e5c1a5a,a2b7c6d - Implemented and tested fields for quadrupoles.
12f3d89 - Added ion-quadrupole interactions: potential, fields, energies, and forces.
34adf29
- Added quadrupole potential and corresponding tests.
-
Multipole Improvements
- Added
multipole_fieldfunctionality, extended documentation, and more tests.
a3f4d7e
- Added
-
Ewald and Truncated Gaussian
- Added Ewald with truncated Gaussian and tests.
a9c5b8d - Added fields and forces for reciprocal, surface, and self terms.
8f5a32b - Added
EwaldDatastruct and updated related functions.
8c9f4e1 - Renamed
EwaldT→EwaldTruncated.
9d8c21f - Placed truncated Ewald in a separate header file.
3e4b2cf
- Added Ewald with truncated Gaussian and tests.
-
New Interfaces and Build Modernization
- Added interface library target and modernized CMake build. (breaking change)
af42c39 - Added CPM.cmake dependency handling and integration.
f7c4b22,6e3b19d - Added GitHub Actions workflow for single-platform CI.
f2e5c44
- Added interface library target and modernized CMake build. (breaking change)
🐛 Bug Fixes
- Added checks to raise errors for unsupported values of
C.
2c4d8e7 - Fixed override compiler warnings and added assertion to
eval()forr2 != 0.
bc2e18d - Fixed JSON macro compatibility with newer JSON libraries.
2dfe89b - Fixed minor self-energy issue.
fc8b71c - Fixed cutoff handling in plain SO potential.
bb1e7e9
📚 Documentation
- Major documentation updates including equations, explanations, and manual improvements.
5d9a2e1,6c9b7f4,9c2f8a7,b7a3e21 - Added DOI references for various potentials (Fennell, ZeroDipole, RF, etc.).
ad9c3e2,4bcf6a2 - Updated README for out-of-source builds.
c8e5d23 - Updated
.zenodo.jsonmetadata.
d5e1f42,f7b3c2e
⚙️ Internal / Maintenance
- Removed unnecessary functions and dependencies on external packages.
f4a91bc,8d9e7a2 - Added
numKnots()function and tolerance control to spline Q-potential.
2c1a3e7 - Exposed
self_energyas a lean lambda function.
91f4e6a - Various code cleanups, renaming, and formatting updates.
d4f2c91,8e7f3b1 - Updated CPM.cmake to latest version.
8f9b3d2
🔧 Tests
- Added self-energy tests for spline Q-potential.
9f1e3c2 - Added tests for neutralizing background.
1b4d9e7 - Added quadrupole-related tests.
e5c1a5a
📈 Version and Dependencies
- Version bump for
doctest.
c1d3f82
📝 Miscellaneous
- Merge commits and minor updates not affecting functionality:
b3e4f6a,d2c8b7e,e4c1f8d,a9d4c7b