Fix from_dict methods so that data and prim arguments are not mixed up; bump version 2.0.1

Author: bpuchala

CHANGELOG.md

@@ -6,6 +6,13 @@ 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).
 
 
+## [2.0.1] - 2025-05-16
+
+### Fixed
+
+- Fixed `StructureMapping.from_dict`, `ScoredStructureMapping.from_dict`, `StructureMappingResults.from_dict` so that `prim` and `data` argument names are no longer mixed up
+
+
 ## [2.0.0] - 2025-05-02
 
 ### Fixed

CMakeLists.txt

@@ -1,7 +1,7 @@
 cmake_minimum_required(VERSION 3.20)
 set(CMAKE_OSX_DEPLOYMENT_TARGET "10.15" CACHE STRING "Minimum OS X deployment version")
 
-project(CASMcode_mapping VERSION 2.0.0 LANGUAGES CXX)
+project(CASMcode_mapping VERSION 2.0.1 LANGUAGES CXX)
 
 # set CMAKE_INSTALL_X variables
 include(GNUInstallDirs)

CMakeLists.txt.in

@@ -1,7 +1,7 @@
 cmake_minimum_required(VERSION 3.20)
 set(CMAKE_OSX_DEPLOYMENT_TARGET "10.15" CACHE STRING "Minimum OS X deployment version")
 
-project(CASMcode_mapping VERSION 2.0.0 LANGUAGES CXX)
+project(CASMcode_mapping VERSION 2.0.1 LANGUAGES CXX)
 
 # set CMAKE_INSTALL_X variables
 include(GNUInstallDirs)

doc/doxygen_config

@@ -38,7 +38,7 @@ PROJECT_NAME           = "CASM_mapping"
 # could be handy for archiving the generated documentation or if some version
 # control system is used.
 
-PROJECT_NUMBER         = 2.0.0
+PROJECT_NUMBER         = 2.0.1
 
 # Using the PROJECT_BRIEF tag one can provide an optional one line description
 # for a project that appears at the top of each page and should give viewer a

pyproject.toml

@@ -13,19 +13,18 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "libcasm-mapping"
-version = "2.0.0"
+version = "2.0.1"
 authors = [
   { name="CASM developers", email="casm-developers@lists.engr.ucsb.edu" },
 ]
 description = "CASM structure mapping"
 readme = "README.md"
 requires-python = ">=3.9,<3.14"
-license = {text = "LGPL2.1+"}
+license = "LGPL-2.1-or-later"
 classifiers = [
     "Development Status :: 5 - Production/Stable",
     "Programming Language :: Python :: 3",
     "Programming Language :: C++",
-    "License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)",
     "Topic :: Scientific/Engineering",
 ]
 dependencies = [

python/doc/conf.py

@@ -3,7 +3,7 @@
 # -- package specific configuration --
 project = "libcasm-mapping"
 version = "2.0"  # The short X.Y version.
-release = "2.0.0"  # The full version, including alpha/beta/rc tags.
+release = "2.0.1"  # The full version, including alpha/beta/rc tags.
 project_desc = "CASM structure mapping"
 logo_text = "libcasm-mapping"
 github_url = "https://github.com/prisms-center/CASMcode_mapping/"

python/setup.py

@@ -1,6 +1,6 @@
 import os
 
-__version__ = "2.0.0"
+__version__ = "2.0.1"
 
 # Available at setup time due to pyproject.toml
 from pybind11.setup_helpers import Pybind11Extension, build_ext

python/src/mapping_info.cpp

@@ -561,8 +561,22 @@ PYBIND11_MODULE(_mapping_info, m) {
             return jsonConstructor<mapping::StructureMapping>::from_json(json,
                                                                          prim);
           },
-          "Construct a StructureMapping from a Python dict.", py::arg("prim"),
-          py::arg("data"))
+          R"pbdoc(
+          Construct a StructureMapping from a Python dict.
+
+          Parameters
+          ----------
+          data : dict
+              The StructureMapping as a Python dict
+          prim : ~libcasm.xtal.Prim
+              A :class:`~libcasm.xtal.Prim`
+
+          Returns
+          -------
+          structure_mapping : ~libcasm.mapping.info.StructureMapping
+              The structure mapping
+          )pbdoc",
+          py::arg("data"), py::arg("prim"))
       .def(
           "to_dict",
           [](mapping::StructureMapping const &m) -> nlohmann::json {
@@ -616,8 +630,22 @@ PYBIND11_MODULE(_mapping_info, m) {
             return jsonConstructor<mapping::ScoredStructureMapping>::from_json(
                 json, prim);
           },
-          "Construct a ScoredStructureMapping from a Python dict.",
-          py::arg("prim"), py::arg("data"))
+          R"pbdoc(
+          Construct a ScoredStructureMapping from a Python dict.
+
+          Parameters
+          ----------
+          data : dict
+              The ScoredStructureMapping as a Python dict
+          prim : ~libcasm.xtal.Prim
+              A :class:`~libcasm.xtal.Prim`
+
+          Returns
+          -------
+          scored_structure_mapping : ~libcasm.mapping.info.ScoredStructureMapping
+              The scored structure mapping
+          )pbdoc",
+          py::arg("data"), py::arg("prim"))
       .def(
           "to_dict",
           [](mapping::ScoredStructureMapping const &m) -> nlohmann::json {
@@ -666,8 +694,22 @@ PYBIND11_MODULE(_mapping_info, m) {
             from_json(results, json, prim);
             return results;
           },
-          "Construct StructureMappingResults from a Python dict.",
-          py::arg("prim"), py::arg("data"))
+          R"pbdoc(
+          Construct StructureMappingResults from a Python dict.
+
+          Parameters
+          ----------
+          data : dict
+              The StructureMappingResults as a Python dict
+          prim : ~libcasm.xtal.Prim
+              A :class:`~libcasm.xtal.Prim`
+
+          Returns
+          -------
+          results : ~libcasm.mapping.info.StructureMappingResults
+              The structure mapping results
+          )pbdoc",
+          py::arg("data"), py::arg("prim"))
       .def(
           "to_dict",
           [](mapping::StructureMappingResults const &m) -> nlohmann::json {

python/tests/test_info_io.py

@@ -28,7 +28,7 @@ def test_structure_mapping_io():
     assert isinstance(structure_mappings, info.StructureMappingResults)
     data = structure_mappings.to_dict()
     assert isinstance(data, list)
-    obj = info.StructureMappingResults.from_dict(data, prim)
+    obj = info.StructureMappingResults.from_dict(data=data, prim=prim)
     assert isinstance(obj, info.StructureMappingResults)
     assert len(obj) == 3
 
@@ -37,15 +37,15 @@ def test_structure_mapping_io():
     assert isinstance(scored, info.ScoredStructureMapping)
     data = scored.to_dict()
     assert isinstance(data, dict)
-    obj = info.ScoredStructureMapping.from_dict(data, prim)
+    obj = info.ScoredStructureMapping.from_dict(data=data, prim=prim)
     assert isinstance(obj, info.ScoredStructureMapping)
 
     # StructureMapping
     smap = info.StructureMapping(prim, scored.lattice_mapping(), scored.atom_mapping())
     assert isinstance(smap, info.StructureMapping)
     data = smap.to_dict()
     assert isinstance(data, dict)
-    obj = info.StructureMapping.from_dict(data, prim)
+    obj = info.StructureMapping.from_dict(data=data, prim=prim)
     assert isinstance(obj, info.StructureMapping)
 
     # LatticeMapping

setup.py

@@ -2,7 +2,7 @@
 
 setup(
     name="libcasm-mapping",
-    version="2.0.0",
+    version="2.0.1",
     packages=[
         "libcasm",
         "libcasm.mapping",