From 2e68a7b7c72294a228a680766a7301725d4311d7 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sun, 10 Nov 2024 13:06:03 -0500 Subject: [PATCH 1/2] Draft release notes for Cantera 3.1.0 --- doc/sphinx/reference/releasenotes/index.md | 1 + doc/sphinx/reference/releasenotes/v3.1.md | 77 ++++++++++++++++++++++ 2 files changed, 78 insertions(+) create mode 100644 doc/sphinx/reference/releasenotes/v3.1.md diff --git a/doc/sphinx/reference/releasenotes/index.md b/doc/sphinx/reference/releasenotes/index.md index 7e69eba5ad..786f3489e2 100644 --- a/doc/sphinx/reference/releasenotes/index.md +++ b/doc/sphinx/reference/releasenotes/index.md @@ -3,6 +3,7 @@ ```{toctree} :maxdepth: 1 +v3.1 v3.0 v2.6 v2.5 diff --git a/doc/sphinx/reference/releasenotes/v3.1.md b/doc/sphinx/reference/releasenotes/v3.1.md new file mode 100644 index 0000000000..5a91226488 --- /dev/null +++ b/doc/sphinx/reference/releasenotes/v3.1.md @@ -0,0 +1,77 @@ +# Cantera 3.1.0b1 + +Published on November 10, 2024 | [Full release on GitHub](https://github.com/Cantera/cantera/releases/tag/v3.1.0b1) + +The Cantera development team is pleased to announce the availability of Cantera 3.1.0. There have been over [1400 commits](https://github.com/Cantera/cantera/wiki/Cantera-3.1.0-Changelog) to Cantera since the last version, 3.0.0, which was released in August 2023. We have closed or merged [112 pull requests](https://github.com/Cantera/cantera/pulls?q=is%3Apr+merged%3A2023-08-23..2024-11-10+is%3Aclosed) and closed [75 issues](https://github.com/Cantera/cantera/issues?q=is%3Aissue+closed%3A2023-08-23..2024-11-10+is%3Aclosed) and [23 enhancement proposals](https://github.com/Cantera/enhancements/issues?q=is:issue+closed:2023-08-23..2024-11-10+is:closed). Instructions for installing Cantera 3.1 are available on the [Cantera website](/install/index). + +## Highlights +- Render [examples](/examples/python/index) using Sphinx-gallery ([#1621](https://github.com/Cantera/cantera/pull/1621), [#1681](https://github.com/Cantera/cantera/pull/1681), [#1724](https://github.com/Cantera/cantera/pull/1724), [E#88](https://github.com/Cantera/enhancements/issues/88)) +- Added visualizations of reactor networks; see [`mix1.py`](/examples/python/reactors/mix1) and [`reactor2.py`](/examples/python/reactors/reactor2) ([E#180](https://github.com/Cantera/enhancements/issues/180), [#1624](https://github.com/Cantera/cantera/pull/1624), [#1714](https://github.com/Cantera/cantera/pull/1714), [#1792](https://github.com/Cantera/cantera/pull/1792), [E#212](https://github.com/Cantera/enhancements/issues/212)) +- Added ability to solve diffusion flames on the unstable branch using control of the temperature at two interior points; see [`diffusion_flame_continuation.py`](/examples/python/onedim/diffusion_flame_continuation) ([#1622](https://github.com/Cantera/cantera/pull/1622), [#1779](https://github.com/Cantera/cantera/pull/1779)) +- Added the [`linear-Burke`](sec-linear-Burke) reaction rate parameterization which models pressure-dependent reactions with collider-specific behavior; see [`shock_tube.py`](/examples/python/kinetics/shock_tube), [`jet_stirred_reactor.py`](/examples/python/kinetics/jet_stirred_reactor), and [`flame_speed.py`](/examples/python/onedim/flame_speed) ([E#157](https://github.com/Cantera/enhancements/issues/157), [#1710](https://github.com/Cantera/cantera/pull/1710), [#1801](https://github.com/Cantera/cantera/pull/1801)) +- Major expansion of documentation for [contributing to Cantera](/develop/index) and [understanding its internal workings](/reference/onedim/index) ([E#25](https://github.com/Cantera/enhancements/issues/25), [#1700](https://github.com/Cantera/cantera/pull/1700), [#1757](https://github.com/Cantera/cantera/pull/1757), [#1786](https://github.com/Cantera/cantera/pull/1786)) +- Update website structure to keep all version-specific documentation together and simplify URLs ([E#145](https://github.com/Cantera/enhancements/issues/145), [E#146](https://github.com/Cantera/enhancements/issues/146), [#1631](https://github.com/Cantera/cantera/pull/1631), [#1638](https://github.com/Cantera/cantera/pull/1638), [#1647](https://github.com/Cantera/cantera/pull/1647), [#1657](https://github.com/Cantera/cantera/pull/1657), [#1657](https://github.com/Cantera/cantera/pull/1657), [#1737](https://github.com/Cantera/cantera/pull/1737), [#1766](https://github.com/Cantera/cantera/pull/1766), [#1790](https://github.com/Cantera/cantera/pull/1790)) +- Significant refactoring of the `clib` interface, which is now declared *experimental* and subject to API changes without receiving deprecation warnings. ([E#211](https://github.com/Cantera/enhancements/issues/211), [E#199](https://github.com/Cantera/enhancements/issues/199), [#1741](https://github.com/Cantera/cantera/pull/1741), [#1752](https://github.com/Cantera/cantera/pull/1752), [#1760](https://github.com/Cantera/cantera/pull/1760), [#1769](https://github.com/Cantera/cantera/pull/1769), [#1773](https://github.com/Cantera/cantera/pull/1773), [#1780](https://github.com/Cantera/cantera/pull/1780)) + +## New features +- Add electron collision reactions (C++ class {ct}`ElectronCollisionPlasmaRate`) based on cross section data from the LXCat database; see [`plasma.py`](/examples/python/reactors/plasma) ([#1262](https://github.com/Cantera/cantera/pull/1262)) +- Added an example demonstrating a 1D packed-bed reactor; see [`1D_packed_bed.py`](/examples/python/reactors/1D_packed_bed) ([E#43](https://github.com/Cantera/enhancements/issues/43)) +- Added option to compute diffusive fluxes using mass fraction gradients in the 1D solver ([E#195](https://github.com/Cantera/enhancements/issues/195), [#1668](https://github.com/Cantera/cantera/pull/1668)) +- Expose Peng-Robinson EoS parameters to Python interface ([#1664](https://github.com/Cantera/cantera/pull/1664)) +- Created a new repository to clearly identify example input data and allow use of larger, more detailed mechanisms ([E#22](https://github.com/Cantera/enhancements/issues/22), [#1689](https://github.com/Cantera/cantera/pull/1689)) +- Add HDF5 support to PyPI packages ([E#205](https://github.com/Cantera/enhancements/issues/205), ([#1727](https://github.com/Cantera/cantera/pull/1727)) +- Add stack trace option to `CanteraError` for enhanced debugging ([#1730](https://github.com/Cantera/cantera/pull/1730)) +- Enable cross compiling support without patches to simplify some package builds ([E#210](https://github.com/Cantera/enhancements/issues/210), [#1749](https://github.com/Cantera/cantera/pull/1749)) +- Add support for Python 3.12 ([#1604](https://github.com/Cantera/cantera/pull/1604), [#1648](https://github.com/Cantera/cantera/pull/1648), [#1716](https://github.com/Cantera/cantera/pull/1716)) +- Add compatibility with SUNDIALS 7.0 ([#1672](https://github.com/Cantera/cantera/pull/1672)) +- Add compatibility with NumPy 2.0 ([#1706](https://github.com/Cantera/cantera/pull/1706), [#1713](https://github.com/Cantera/cantera/pull/1713)) +- Support compilation in C++20 mode ([#1739](https://github.com/Cantera/cantera/pull/1739)) +- Automatically adjust temperature bounds for low-temperature flames ([#1684](https://github.com/Cantera/cantera/issues/1684), [#1705](https://github.com/Cantera/cantera/pull/1705)) + +## Changes to existing capabilities +- Refactored implementation of 1D flame governing equations ([#1595](https://github.com/Cantera/cantera/pull/1595), [#1619](https://github.com/Cantera/cantera/pull/1619)) +- Improvements to 1D solver logging ([#1660](https://github.com/Cantera/cantera/pull/1660), [#1759](https://github.com/Cantera/cantera/pull/1759)) +- Significant improvements to error messages reported when converting mechanisms using `ck2yaml` ([#1669](https://github.com/Cantera/cantera/pull/1669), [#1736](https://github.com/Cantera/cantera/pull/1736)) +- Improved handling of edge cases involving third body colliders and "duplicate" reactions ([#1696](https://github.com/Cantera/cantera/pull/1696)) +- Improve distinction between selecting `none` and `default` transport models ([#1680](https://github.com/Cantera/cantera/issues/1680), [#1705](https://github.com/Cantera/cantera/pull/1705)) +- Improve error message for flames initialized with bad boundary conditions ([#1694](https://github.com/Cantera/cantera/issues/1694), [#1705](https://github.com/Cantera/cantera/pull/1705)) +- Disallow redundant flame grid specification ([#1693](https://github.com/Cantera/cantera/issues/1693), [#1705](https://github.com/Cantera/cantera/pull/1705)) +- Simplify YAML input for extensible interface reactions ([#1709](https://github.com/Cantera/cantera/pull/1709)) +- Improve consistency of `Func1` API between Matlab and Python interfaces ([#1758](https://github.com/Cantera/cantera/pull/1758), [#1798](https://github.com/Cantera/cantera/pull/1798)) +- Use `Solution` objects to store reactor contents ([#1663](https://github.com/Cantera/cantera/pull/1663), [#1685](https://github.com/Cantera/cantera/pull/1685)) +- Move locks that prevent adding species to `ThermoPhase` objects that are in use from Python to C++ ([#1686](https://github.com/Cantera/cantera/pull/1686)) +- Use Jinja templates in C# `sourcegen` ([#1785](https://github.com/Cantera/cantera/pull/1785)) +- Update `ck2yaml` to use `argparse` ([#1616](https://github.com/Cantera/cantera/pull/1616)) +- Make names generated for reactor network objects reproducible ([#1765](https://github.com/Cantera/cantera/pull/1765)) +- Make generated sources and error messages deterministic ([#1804](https://github.com/Cantera/cantera/pull/1804)) +- Remove features deprecated in Cantera 3.0. ([#1605](https://github.com/Cantera/cantera/pull/1605)) +- Remove legacy Matlab toolbox ([E#196](https://github.com/Cantera/enhancements/issues/196), [#1670](https://github.com/Cantera/cantera/pull/1670), [#1688](https://github.com/Cantera/cantera/pull/1688)) +- Remove `python_minimal` interface ([E#208](https://github.com/Cantera/enhancements/issues/208), [#1745](https://github.com/Cantera/cantera/pull/1745)) +- Expanded automated CI testing and other CI maintenance ([#1608](https://github.com/Cantera/cantera/pull/1608), [#1612](https://github.com/Cantera/cantera/pull/1612), [#1630](https://github.com/Cantera/cantera/pull/1630), [#1652](https://github.com/Cantera/cantera/pull/1652), [#1662](https://github.com/Cantera/cantera/pull/1662), [#1671](https://github.com/Cantera/cantera/pull/1671), [#1677](https://github.com/Cantera/cantera/pull/1677), [#1703](https://github.com/Cantera/cantera/pull/1703), [#1738](https://github.com/Cantera/cantera/pull/1738), [#1752](https://github.com/Cantera/cantera/pull/1752)) +- Various documentation updates ([#1618](https://github.com/Cantera/cantera/pull/1618), [#1659](https://github.com/Cantera/cantera/pull/1659), [#1702](https://github.com/Cantera/cantera/pull/1702), [#1795](https://github.com/Cantera/cantera/pull/1795), [#1803](https://github.com/Cantera/cantera/pull/1803)) +- Various build system updates ([#1723](https://github.com/Cantera/cantera/pull/1723), [#1746](https://github.com/Cantera/cantera/pull/1746), [#1750](https://github.com/Cantera/cantera/pull/1750), [#1755](https://github.com/Cantera/cantera/pull/1755), [#1768](https://github.com/Cantera/cantera/pull/1768), [#1782](https://github.com/Cantera/cantera/pull/1782), [#1791](https://github.com/Cantera/cantera/pull/1791), [E#209](https://github.com/Cantera/enhancements/issues/209)) +- Fix some compiler warnings ([#1729](https://github.com/Cantera/cantera/pull/1729)) +- Maintenance of the sdist / PyPI packages ([#1625](https://github.com/Cantera/cantera/pull/1625), [#1708](https://github.com/Cantera/cantera/pull/1708), [#1796](https://github.com/Cantera/cantera/pull/1796)) +- Address some website accessibility issues ([E#41](https://github.com/Cantera/enhancements/issues/41), [#1753](https://github.com/Cantera/cantera/pull/1753)) +- Complete transition of the Python test suite to use `pytest` instead of the `unittest` module ([#1793](https://github.com/Cantera/cantera/pull/1793)) +- Update generated `CMakeLists.txt` files ([#1742](https://github.com/Cantera/cantera/issues/1742), [#1744](https://github.com/Cantera/cantera/pull/1744)) + +## Bugs fixed +- Fix missing porosity in `PorousMediaBurner.py` ([#1617](https://github.com/Cantera/cantera/pull/1617)) +- Fix various issues in the experimental Matlab toolbox and add missing functions ([#1586](https://github.com/Cantera/cantera/pull/1586), [#1701](https://github.com/Cantera/cantera/pull/1701), [#1761](https://github.com/Cantera/cantera/pull/1761)) +- Fix converting surface mechanisms that use a separate thermo data file ([#1637](https://github.com/Cantera/cantera/pull/1637)) +- Use midpoint properties for diffusion fluxes in 1D solver ([E#187](https://github.com/Cantera/enhancements/issues/187), [#1626](https://github.com/Cantera/cantera/pull/1626)) +- Fix access to `Solution` report when using `with_units` ([#1650](https://github.com/Cantera/cantera/pull/1650)) +- Prevent segfaults from accessing partially-constructed reactor objects ([#1661](https://github.com/Cantera/cantera/pull/1661)) +- Fix setting diffusion flame initial guess from known data ([#1674](https://github.com/Cantera/cantera/issues/1674), [#1705](https://github.com/Cantera/cantera/pull/1705)) +- Fix issues with slicing `SolutionArray` ([#1725](https://github.com/Cantera/cantera/pull/1725), [#1726](https://github.com/Cantera/cantera/pull/1726)) +- Fix `yaml2ck` handling of multiline `note` fields and phases with no reactions ([#1733](https://github.com/Cantera/cantera/pull/1733)) +- Fix a memory leak when reinitializing a reactor using the GMRES sparse solver ([#1732](https://github.com/Cantera/cantera/pull/1732)) +- Fix YAML serialization of changes to reaction/species flags with default values that are normally omitted ([#1629](https://github.com/Cantera/cantera/issues/1629), [#1740](https://github.com/Cantera/cantera/pull/1740)) +- Fix serialization of `note` fields that can be erroneously interpreted as integers ([#1610](https://github.com/Cantera/cantera/issues/1610), [#1740](https://github.com/Cantera/cantera/pull/1740)) +- Fix YAML serialization of multiline strings ([#1695](https://github.com/Cantera/cantera/issues/1695), [#1740](https://github.com/Cantera/cantera/pull/1740)) +- Fix garbage collection-related segfault with `CustomRate` ([#1763](https://github.com/Cantera/cantera/pull/1763)) +- Fix compatibility with SUNDIALS 6.0 and 6.1 ([#1774](https://github.com/Cantera/cantera/pull/1774)) +- Fix overwriting and ordering of components when outputting `SolutionArray` to YAML ([#1775](https://github.com/Cantera/cantera/pull/1775), [#1781](https://github.com/Cantera/cantera/pull/1781)) + +## Contributors From 35849bcb6498a195cd43420ae6683a52b3797cfb Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sun, 10 Nov 2024 13:33:59 -0500 Subject: [PATCH 2/2] Bump version to 3.1.0b1 --- README.rst | 2 +- SConstruct | 2 +- doc/doxygen/Doxyfile | 2 +- interfaces/cython/cantera/ck2yaml.py | 2 +- interfaces/cython/cantera/cti2yaml.py | 2 +- interfaces/cython/cantera/ctml2yaml.py | 2 +- 6 files changed, 6 insertions(+), 6 deletions(-) diff --git a/README.rst b/README.rst index d2aca73316..f474bbc0ad 100644 --- a/README.rst +++ b/README.rst @@ -94,7 +94,7 @@ possible. Development Site ================ -The current development version is 3.1.0a4. The current stable version is +The current development version is 3.1.0b1. The current stable version is 3.0.0. The `latest Cantera source code `_, the `issue tracker `_ for bugs and enhancement requests, `downloads of Cantera releases and binary installers diff --git a/SConstruct b/SConstruct index 80b193455b..353e26c243 100644 --- a/SConstruct +++ b/SConstruct @@ -163,7 +163,7 @@ logger.info( f"SCons {SCons.__version__} is using the following Python interpreter:\n" f" {sys.executable} (Python {python_version})", print_level=False) -cantera_version = "3.1.0a4" +cantera_version = "3.1.0b1" # For use where pre-release tags are not permitted (MSI, sonames) cantera_pure_version = re.match(r'(\d+\.\d+\.\d+)', cantera_version).group(0) cantera_short_version = re.match(r'(\d+\.\d+)', cantera_version).group(0) diff --git a/doc/doxygen/Doxyfile b/doc/doxygen/Doxyfile index b68399a50b..021086d202 100644 --- a/doc/doxygen/Doxyfile +++ b/doc/doxygen/Doxyfile @@ -48,7 +48,7 @@ PROJECT_NAME = Cantera # could be handy for archiving the generated documentation or if some version # control system is used. -PROJECT_NUMBER = 3.1.0a4 +PROJECT_NUMBER = 3.1.0b1 # 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 diff --git a/interfaces/cython/cantera/ck2yaml.py b/interfaces/cython/cantera/ck2yaml.py index c0f649399f..c3a754f72e 100644 --- a/interfaces/cython/cantera/ck2yaml.py +++ b/interfaces/cython/cantera/ck2yaml.py @@ -2055,7 +2055,7 @@ def write_yaml(self, name='gas', out_name='mech.yaml'): metadata = BlockMap([ ("generator", "ck2yaml"), ("input-files", FlowList(self.files)), - ("cantera-version", "3.1.0a4"), + ("cantera-version", "3.1.0b1"), ("date", formatdate(localtime=True)), ]) if desc.strip(): diff --git a/interfaces/cython/cantera/cti2yaml.py b/interfaces/cython/cantera/cti2yaml.py index 9c7d3703d9..f3f0e1c886 100644 --- a/interfaces/cython/cantera/cti2yaml.py +++ b/interfaces/cython/cantera/cti2yaml.py @@ -1661,7 +1661,7 @@ def convert(filename=None, output_name=None, text=None, encoding="latin-1"): # information regarding conversion metadata = BlockMap([ ("generator", "cti2yaml"), - ("cantera-version", "3.1.0a4"), + ("cantera-version", "3.1.0b1"), ("date", formatdate(localtime=True)), ]) if filename != "": diff --git a/interfaces/cython/cantera/ctml2yaml.py b/interfaces/cython/cantera/ctml2yaml.py index bb9bd9ca3a..bd47d8de5a 100644 --- a/interfaces/cython/cantera/ctml2yaml.py +++ b/interfaces/cython/cantera/ctml2yaml.py @@ -2637,7 +2637,7 @@ def convert( metadata = BlockMap( { "generator": "ctml2yaml", - "cantera-version": "3.1.0a4", + "cantera-version": "3.1.0b1", "date": formatdate(localtime=True), } )