libcasm-mapping 2.0a3__tar.gz → 2.0a4__tar.gz

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/CHANGELOG.md

@@ -5,6 +5,25 @@ All notable changes to `libcasm-mapping` will be documented in this file.
 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).
 
+## [v2.0a4] - 2024-07-12
+
+### Added
+
+- Added `cost` methods to IsotropicAtomCost, SymmetryBreakingAtomCost, and WeightedTotalCost equivalent to the __call__ operators to improve documentation.
+
+### Changed
+
+- Changed default `atom_cost_f` for libcasm.mapping.mapsearch.MappingSearch to IsotropicAtomCost.
+- Changed MappingSearch node insertion so that nodes are only added to the queue if the total cost is less than or equal to the current max_cost instead of always.
+- Wheels compiled with numpy>=2.0.0
+
+### Fixed
+
+- Documentation errors
+- Renamed QueueConstraints constructor parameter which was misnamed `min_queue_size` to the correct name `max_queue_size`
+- Fixed MappingSearch node insertion so that solutions are only added to the results if the total cost is less than or equal to the current max_cost even if the current number of results is less than k_best.
+
+
 ## [v2.0a3] - 2024-03-14
 
 ### Added

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: libcasm-mapping
-Version: 2.0a3
+Version: 2.0a4
 Summary: CASM structure mapping
 Author-email: CASM developers <casm-developers@lists.engr.ucsb.edu>
 License: LGPL2.1+
@@ -14,8 +14,8 @@ Classifier: Topic :: Scientific/Engineering
 Requires-Python: >=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: libcasm-global>=2.0.4
-Requires-Dist: libcasm-xtal>=2.0a9
+Requires-Dist: libcasm-global>=2.0.5
+Requires-Dist: libcasm-xtal>=2.0a10
 Requires-Dist: numpy
 
 <img alt="Shows the CASM logo" src="https://raw.githubusercontent.com/prisms-center/CASMcode_global/main/python/doc/_static/logo.svg" width="600" />

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/build_requirements.txt

@@ -4,5 +4,5 @@ scikit-build
 cmake>=3.20
 ninja
 pybind11>=2.6
-libcasm-global>=2.0.4
-libcasm-xtal>=2.0a9
+libcasm-global>=2.0.5
+libcasm-xtal>=2.0a10

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/include/casm/mapping/MappingSearch.hh

@@ -269,7 +269,9 @@ inline void MappingSearch::pop_front() { queue.erase(queue.begin()); }
 /// \brief Erase highest total cost MappingNode in the queue
 ///
 /// Invalid if !size()
-inline void MappingSearch::pop_back() { queue.erase(queue.rbegin().base()); }
+inline void MappingSearch::pop_back() {
+  queue.erase(std::next(queue.rbegin()).base());
+}
 
 /// \brief Return the size of the queue
 inline Index MappingSearch::size() const { return queue.size(); }

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/pyproject.toml

@@ -6,14 +6,14 @@ requires = [
     "cmake>=3.20",
     "ninja",
     "pybind11>=2.6",
-    "libcasm-global>=2.0.4",
-    "libcasm-xtal>=2.0a9",
+    "libcasm-global>=2.0.5",
+    "libcasm-xtal>=2.0a10",
 ]
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "libcasm-mapping"
-version = "2.0a3"
+version = "2.0a4"
 authors = [
   { name="CASM developers", email="casm-developers@lists.engr.ucsb.edu" },
 ]
@@ -29,8 +29,8 @@ classifiers = [
     "Topic :: Scientific/Engineering",
 ]
 dependencies = [
-  "libcasm-global>=2.0.4",
-  "libcasm-xtal>=2.0a9",
+  "libcasm-global>=2.0.5",
+  "libcasm-xtal>=2.0a10",
   "numpy",
 ]
 
@@ -39,13 +39,13 @@ Homepage = "https://prisms-center.github.io/CASMcode_docs/"
 Repository = "https://github.com/prisms-center/CASMcode_mapping"
 
 
-[tool.ruff]
-select = ["E", "F", "I"]
+[tool.ruff.lint]
+select = ["NPY201", "E", "F", "I"]
 
-[tool.ruff.per-file-ignores]
+[tool.ruff.lint.per-file-ignores]
 "__init__.py" = ["F401"]
 
-[tool.ruff.isort]
+[tool.ruff.lint.isort]
 known-first-party = ["libcasm", "casm"]
 
 

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/python/doc/conf.py

@@ -3,14 +3,13 @@ import os
 # -- package specific configuration --
 project = "libcasm-mapping"
 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 structure mapping"
 logo_text = "libcasm-mapping"
 github_url = "https://github.com/prisms-center/CASMcode_mapping/"
 pypi_url = "https://pypi.org/project/libcasm-mapping/"
 intersphinx_libcasm_packages = [("global", "2.0"), ("xtal", "2.0")]
 
-
 # -- CASM common configuration ---
 
 # -*- coding: utf-8 -*-
@@ -62,7 +61,6 @@ for package, vers in intersphinx_libcasm_packages:
 
 print(intersphinx_mapping)
 
-
 # Add any Sphinx extension module names here, as strings. They can be
 # extensions coming with Sphinx (named 'sphinx.ext.*') or your custom
 # ones.

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/python/libcasm_mapping.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: libcasm-mapping
-Version: 2.0a3
+Version: 2.0a4
 Summary: CASM structure mapping
 Author-email: CASM developers <casm-developers@lists.engr.ucsb.edu>
 License: LGPL2.1+
@@ -14,8 +14,8 @@ Classifier: Topic :: Scientific/Engineering
 Requires-Python: >=3.9
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: libcasm-global>=2.0.4
-Requires-Dist: libcasm-xtal>=2.0a9
+Requires-Dist: libcasm-global>=2.0.5
+Requires-Dist: libcasm-xtal>=2.0a10
 Requires-Dist: numpy
 
 <img alt="Shows the CASM logo" src="https://raw.githubusercontent.com/prisms-center/CASMcode_global/main/python/doc/_static/logo.svg" width="600" />

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/python/libcasm_mapping.egg-info/SOURCES.txt

@@ -80,6 +80,7 @@ python/src/mapping_info.cpp
 python/src/mapping_mapsearch.cpp
 python/src/mapping_methods.cpp
 python/tests/conftest.py
+python/tests/test_MappingSearch.py
 python/tests/test_info_io.py
 python/tests/test_interpolate_lattices.py
 python/tests/test_interpolate_structures.py

libcasm_mapping-2.0a4/python/libcasm_mapping.egg-info/requires.txt

@@ -0,0 +1,3 @@
+libcasm-global>=2.0.5
+libcasm-xtal>=2.0a10
+numpy

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/python/pyproject.toml

@@ -4,7 +4,7 @@ requires = [
     "setuptools",
     "wheel",
     "pybind11>=2.8.0",
-    "libcasm-global>=2.0.4",
-    "libcasm-xtal>=2.0a9",
+    "libcasm-global>=2.0.5",
+    "libcasm-xtal>=2.0a10",
 ]
 build-backend = "setuptools.build_meta"

{libcasm-mapping-2.0a3 → libcasm_mapping-2.0a4}/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
@@ -37,7 +37,6 @@ extra_link_args = [
     "-lcasm_mapping",
 ]
 
-
 # The main interface is through Pybind11Extension.
 # * You can add cxx_std=11/14/17, and then build_ext can be removed.
 # * You can set include_pybind11=false to add the include directory yourself,
@@ -82,7 +81,6 @@ ext_modules = [
     ),
 ]
 
-
 setup(
     name="libcasm-mapping",
     version=__version__,