Releases: mlund/coulombgalore
Releases · mlund/coulombgalore
Version 1.3
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
Ewalddata
and 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_field
functionality, 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
EwaldData
struct 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.json
metadata.
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_energy
as 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
Version 1.2
Release associated with PCCP publication On Short-ranged Pair-Potentials for Long-range Electrostatics by Björn Stenqvist and Mikael Lund. Release v1.2 adds more Zenodo metadata.
Version 1.1
Initial release associated with PCCP publication On Short-ranged Pair-Potentials for Long-range Electrostatics by Björn Stenqvist and Mikael Lund. Release v1.1 adds Zenodo metadata.
Version 1.0
Initial release associated with PCCP publication On Short-ranged Pair-Potentials for Long-range Electrostatics by Björn Stenqvist and Mikael Lund.