update CHANGELOG; bump version 2.0a4

Author: bpuchala

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

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" },
 ]

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/"

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

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,

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",