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@mabruzzo mabruzzo released this 14 May 15:50
· 253 commits to main since this release
grackle-3.4.0
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Grackle 3.4 and pygrackle 1.1 are released!

Grackle is a library that provides chemistry and radiative cooling solver for astrophysical simulations and models. Pygrackle provides python bindings to the Grackle library.

This release consists of 53 Pull Requests from 6 contributors (4 of them are first-time contributors). It includes 8 minor enhancements and 4 bugfixes. This release features a number of usability improvements: (i) a new CMake Build System, (ii) introduce machinery to make it easier for simulation codes to link against Grackle, and (iii) making Pygrackle easier to install

If you're updating an existing git-repository, we suggest invoking make clean within src/clib directory before updating to the newest commit. The placement of artifacts produced by the Classic build-system had to be slightly modified to better coexist with the new CMake Build System.

Important

Grackle's Classic Makefile-based build-system has been deprecated and is scheduled for removal in the next minor release (3.5). Please, start using the new CMake-based system, and reach out to us (via GitHub/Slack/the mailing) with any questions/problems/issues.

The new CMake Build System

We have introduced a new CMake build-system. On most platforms, you can compile Grackle by simply cloning the repository and invoking the standard CMake commands (from the root of the repository):

cmake -B build
cmake --build ./build

Machine-specific files aren't needed! (But they can still be used). Our Installation Guide provides detailed instructions for users that have never used CMake before, provides a troubleshooting guide (e.g. if HDF5 is installed in an irregular location), and describes additional configuration options (e.g. selecting floating point precision, enabling OpenMP).

The new CMake build-system is generally more robust than the classic build system (e.g. build-artifacts are more likely to be correct when using a new machine).

Easier Grackle-Integration in Simulation Codes

Our new Integration Guide provides detailed descriptions of functionality that the new CMake Build System provides to make Grackle easier to use as a dependency in external applications. Some highlights include:

  • If an external code is built with CMake, the code's build-system can
  • For external codes build with ANY build-system:
    • use the grackle.pc file (provided in Grackle installations). To use this file you you can either use the pkg-config (or pkgconf) command-line tool (a standard tool provided at many computing facillities) or wrapper-commands provided by many popular build systems (e.g. autotools, Meson, or even CMake).
    • the grackle.pc files provides meta-data and the compiler/linker flags needed to use Grackle

Importantly, all of the above functionality makes it possible to easily use Grackle as a static library and for the query Grackle metadata during builds (e.g. version number, precision of gr_float, configuration of OpenMP)

Making Pygrackle easier to install

Installing Pygrackle has never been easier. After downloading Grackle (and making sure HDF5 installed), you can simply invoke pip install . from the root directory. While installing Pygrackle, this will automatically compile a fresh copy of Grackle and include it as part of Pygrackle (the documentation explains how to link against pre-installed copies of Grackle).

Behind the scenes, we've replaced Pygrackle's build backend. We have plans to support installation of Pygrackle from PyPI in the near future.

List of All Changes

Minor Enhancements

  • headers can now be directly included in C++ source files (without wrapping them in extern "C" blocks) #199
  • Updating behavior of HydrogenFractionByMass parameter #200
  • Introduce gr_initialize_field_data function #205 #233
  • Introduce GR_SUCCESS and GR_FAIL as named constants for status-reporting #217
  • get_temperature_units and get_velocity_units now accept const* code_units as an argument #230
  • Introduce gr_required_units function #209
  • Introduce gr_check_consistency function #279
  • Pygrackle: allow unsupported simulation types to work with grackle yt fields. #213

Bugfixes

  • fix import VisibleDeprecationWarning numpy 2.0 #240
  • Tweaks required for 3.4 release (Fortran Binding bugfix and a few removals) #265
  • Backport some minor bugfixes #289
  • Fix bugs in $H_2$ self-shielding implementations in solve_rate_cool_g.F #299

Build System

  • Refactoring so all autogenerated files are put in separate dir #203
  • Introducing Experimental Supplementary CMake Build System #182 #238
  • Fixup query_version.py #242
  • mach file for fedora #252
  • Rename config directory so that it's now called support #305
  • Address Less Common CMake Configuration Issues #310
  • Mention Enzo-E as an example for auto-install #314

Testing

  • Testing Refactor #215
  • Convert reaction rate test to gold standard model #236
  • Update grackle data files submodule. #239
  • Transition Pygrackle from setuptools to scikit-build-core #208
  • Example Google Test created #243
  • Answer test refactor #245
  • Convert cxx_grid_example to a googletest test-case #254
  • Tweaking code example tests #258
  • Make pytest invokable from the root directory #282
  • Add instructions for running the corelib tests #284
  • 2 minor (but important) googletest-related CMake tweaks #295
  • tests: gracefully handle yt_grackle test-case when YT_DATA_DIR isn't defined #302

Documentation

  • Better Describe Local Functions - with "sphinx_tabs" #206
  • Adopt ReadTheDocs theme #221
  • add a list of software that uses Grackle to the README.md file #225
  • Updating the README #293

Deprecations

  • Deprecate public headers other than grackle.h and grackle.def #229 #288
  • Deprecated classic build system (scheduled for removal in the next PR) #304

Miscellaneous

  • Moved public headers into a separate directory. #188
  • Remove the lone cimport numpy line #224
  • Centralized configuration information within config.py.in #244
  • Fix ReadTheDocs doc CI build #257
  • CI: shift core-library tests to a separate "job" #283
  • Circleci tweaks -- from Gold Standard Update #298 #308
  • src/example/Makefile cleanup #311
  • Introduce a warning discouraging people from using pygrackle.utilities.data_path.grackle_data_dir in external code #297

Contributors

Full Changelog: grackle-3.3.0...grackle-3.4.0

Contributors

brittonsmith, ChristopherBignamini, and 4 other contributors
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