diff --git a/CHANGELOG.md b/CHANGELOG.md index 9c7cd55..021055a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,6 +6,24 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). +## [2.0a4] - 2024-08-18 + +### Added + +- Added range checks for CompositionConverter methods taking a parametric composition axis index +- Added FormationEnergyCalculator +- Added make_standard_axes, make_normalized_origin_and_end_members +- Added pretty_json, print_axes_summary, and print_axes_table +- Added methods to CompositionCalculator: allowed_occs, vacancy_names, from_dict, to_dict, __repr__ +- Added CompositionConverter.__repr__ +- Added include_va option to CompositionConverter.param_chem_pot_formula to allow printing formulas with or without "chem_pot(Va)" + +### Fixed + +- Fixed CompositionConverter.origin_formula, which was calling the wrong method +- Removed extra space in CompositionConverter.param_chem_pot_formula with leading negative term + + ## [2.0a3] - 2024-07-12 ### Changed diff --git a/pyproject.toml b/pyproject.toml index 748f5a4..5ab17e0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ build-backend = "setuptools.build_meta" [project] name = "libcasm-composition" -version = "2.0a3" +version = "2.0a4" authors = [ { name="CASM developers", email="casm-developers@lists.engr.ucsb.edu" }, ] diff --git a/python/doc/conf.py b/python/doc/conf.py index 0efecc8..9a0a33f 100644 --- a/python/doc/conf.py +++ b/python/doc/conf.py @@ -3,7 +3,7 @@ # -- package specific configuration -- project = "libcasm-composition" version = "2.0" # The short X.Y version. -release = "2.0a3" # The full version, including alpha/beta/rc tags. +release = "2.0a4" # The full version, including alpha/beta/rc tags. project_desc = "CASM Composition" logo_text = "libcasm-composition" github_url = "https://github.com/prisms-center/CASMcode_composition/" diff --git a/python/setup.py b/python/setup.py index b894e04..194927b 100644 --- a/python/setup.py +++ b/python/setup.py @@ -1,6 +1,6 @@ import os -__version__ = "2.0a3" +__version__ = "2.0a4" # Available at setup time due to pyproject.toml from pybind11.setup_helpers import Pybind11Extension, build_ext diff --git a/python/src/composition.cpp b/python/src/composition.cpp index 0cd43f7..f3ceee3 100644 --- a/python/src/composition.cpp +++ b/python/src/composition.cpp @@ -702,12 +702,6 @@ PYBIND11_MODULE(_composition, m) { R"pbdoc( Return formula for the i-th mol composition component, :math:`n_i`, in terms of :math:`\vec{x}`. )pbdoc") - // .def("param_chem_pot_formula", - // &composition::CompositionConverter::param_chem_pot_formula, - // py::arg("i"), - // R"pbdoc( - // Return formula for the parametric composition conjugate - // potential in terms of the chemical potentials. )pbdoc") .def( "param_chem_pot_formula", [](composition::CompositionConverter const &m, int i, diff --git a/setup.py b/setup.py index fb61941..fa82a45 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name="libcasm-composition", - version="2.0a3", + version="2.0a4", packages=["libcasm", "libcasm.composition"], package_dir={"": "python"}, cmake_install_dir="python/libcasm",