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Releases: mlund/coulombgalore

Version 1.3

19 Sep 07:12
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Overview

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
  • Multipole Improvements

    • Added multipole_field functionality, extended documentation, and more tests.
      a3f4d7e
  • 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 EwaldTEwaldTruncated.
      9d8c21f
    • Placed truncated Ewald in a separate header file.
      3e4b2cf
  • 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

🐛 Bug Fixes

  • Added checks to raise errors for unsupported values of C.
    2c4d8e7
  • Fixed override compiler warnings and added assertion to eval() for r2 != 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

29 Oct 18:33
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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

29 Oct 13:45
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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

29 Oct 13:22
8444bb5
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Initial release associated with PCCP publication On Short-ranged Pair-Potentials for Long-range Electrostatics by Björn Stenqvist and Mikael Lund.

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