What’s New

0.11.0 (2024-08-09)

This is a feature-rich release with several enhancements, bug fixes, and improvements in general usability. In particular, this release introduces the new Workspace and Mapping APIs.

  • ENH: Introduce the Workspace API, a new object-oriented framework for managing and calculating thermodynamic properties, enabling more flexible and efficient computations. This API supports the definition of custom properties, physical units, complex condition-setting, and JIT compilation of model properties. It also enables the calculation of driving forces, T0, and other advanced properties (issue 432).

  • ENH: Add support for 1D stepping and 2D phase diagram mapping, including improved plotting for binary and ternary phase diagrams, isopleths, and enhanced visual quality. This update also introduces a new API for accessing phase boundaries and equilibria, and provides drop-in replacements for binplot and ternplot (issue 543).

  • ENH: Add Component implementation in variables. This adds a new Component class to distinguish between Component and Species, and renames various utility functions for clarity and future-proofing (issue 546).

  • FIX: Better handle convergence failures in Workspace. Introduces a ConvergenceFailureSolver for testing and fixes issues with getting properties from unconverged states (issue 558).

  • ENH: Workspace: Suspend attribute dependency updates during initialization to improve performance and robustness. Includes several optimizations in condition-setting and local conditions handling (issue 554).

  • FIX: Improve wildcard support. This includes expanding wildcards in component and sublattice index contexts, and improving the handling of site fractions in unstable phases (issue 560).

  • ENH: tdb: ParseException now returns correct line and column numbers for better error reporting (issue 550).

  • ENH: PhaseRecord: Refactor FastFunctionFactory.getfunc() to optimize tight loops (issue 552).

  • ENH: Add pathlib support to Database reading, allowing seamless use of Path objects in the Workspace API (issue 545).

0.10.5 (2024-07-12)

This is a minor release containing bug fixes, dependency updates, updated Python build targets, and CI updates.

  • ENH: Improve error message for ordering models having mismatched constituents ( issue 541 )

  • FIX: Writing TDB with float exponents ( issue 516 )

  • FIX: Writing TDB with A*(B+C) expressions ( issue 522 )

  • FIX/BLD: NumPy 2.0 Support ( issue 530 and issue 538 )

  • MAINT/BLD: Bump OS versions for wheel build/deploy workflow ( issue 531 )

  • BLD: Enable “Trusted Publisher” support for PyPI wheels ( issue 523 )

  • MAINT/BLD: Drop Python 3.8 support ( issue 537 )

  • ENH/BLD: Drop universal wheel builds on macOS ( issue 536 )

  • BLD/CI: Set fetch-depth to zero to guarantee version tags are picked up from SCM in sdist workflow ( issue 533 )

  • BLD/CI: Remove local version specifier for TestPyPI uploads ( issue 534 )

0.10.4 (2024-01-29)

This is a minor release containing bug fixes, updated dependency versions, and updated Python build targets.

  • MAINT/BLD: Add support for building, testing, and deploying on Python 3.12. Drop End-of-life Python 3.7. ( issue 508 )

  • FIX: Fix molar volume model to have more consistent property name, VM instead of MV, and to property normalize VA, VK`, and ``VC parameters to be per-mole-atoms ( issue 501 )

  • FIX: Minimizer stability improvements when one or more phases are fixed. ( issue 507 )

  • MAINT: Relax SymEngine version requirement. ( issue 498 )

  • FIX: Precision error in Halton sampling resolving divide by zero warnings. ( issue 495 )

0.10.3 (2023-09-13)

This is a minor release containing new features, bug fixes, and performance improvements.

  • ENH: Add molar volume model support: V0 and VA parameters, molar_volume property, and PV volume energy entribution ( issue 466 )

  • FIX: Improve Just-In-Time (JIT) compiler startup time for complex phases/models that have many piecewise expressions. This change also changes the behavior of PyCalphad to extrapolate parameters beyond temperature limits of piecewise expressions, consistent with other Calphad software tools ( issue 431 )

  • FIX: Add the pycalphad.core.constants.MAX_ENDMEMBER_PAIRS and pycalphad.core.constants.MAX_EXTRA_POINTS to limit the number of points generated by calculate for very large phase models (particularly phases with many sublattices and species) ( issue 431 )

  • FIX: Fixed a bug where the minimizer sometimes added more phases than allowed by Gibbs phase rule that led to exceptions in the minimizer ( issue 470 )

  • FIX: __repr__ methods for Species(None) and Species('*') better follow typical __repr__ conventions ( issue 479 )

  • FIX: Support reading (and then disregarding) IF/THEN statements in TDB TYPE_DEFINITION keywords. These statements used to be unhandled and raise errors, but now they are simply ignored. TDB-level flow control is usually used to influence defaults (like rejecting a phase) or help global minimizers (by adding composition sets), which are not necessary to control from the level of the TDB. ( issue 476 )

0.10.2 (2023-02-14)

This is a minor release containing bug fixes.

  • MAINT: Update symengine to 0.9.2 and add Python 3.11 support ( issue 456 )

  • FIX: hyperplane: Incorrectly throwing out stable starting points ( issue 428 )

  • ENH: minimizer: performance improvements ( issue 424 )

0.10.1 (2022-05-25)

This is a minor release containing several new features, bug fixes, and some breaking changes to internal APIs for interacting with Solver objects and the Gibbs energy minimizer.

  • ENH: Internal API refactor to enable a CompositionSet-based solver API ( issue 415 )

  • ENH: Enable option B and option F support for TDBs ( issue 412 )

  • FIX: Make minimizer state more internally consistent, fixing a bug when changing phases in the minimizer ( issue 410 )

  • ENH: pycalphad will now discover and import plugin packages (installed packages that have names prefixed with pycalphad-) ( issue 406 )

  • ENH: Implementation of a reader for ChemSage DAT files and various bug fixes ( issue 389, issue 405, issue 416 )

  • ENH: Add support for the modified quasichemical model in the quadruplet approximation ( issue 389 )

  • FIX: TCPrinter: Special-case printing for exponential function ( issue 400 )

0.10.0 (2022-02-21)

This is a major release containing performance improvements, bug fixes, and breaking changes for custom models. Note that, if you use custom Models with pycalphad, you will need to change all your sympy imports to symengine. It should be a drop-in replacement in most cases; if you have any issues, please file a GitHub issue or contact us.

  • BLD: Support for Python 3.10 ( issue 374 )

  • ENH: Use SymEngine everywhere and remove SymPy support ( issue 376 )

  • ENH: Minimizer: refactor and convergence improvements ( issue 373 )

  • ENH: General charge-constrained phases support ( issue 386 )

  • FIX: tdb: Silently drop (for now) DIFFUSION and ZEROVOLUME_SPECIES commands ( issue 397 )

  • FIX: tdb: writer line length bugs ( issue 392 )

  • MAINT: plot: Create new axes with specified projection without deprecated functionality ( issue 370 )

0.9.2 (2021-08-12)

This is a minor release containing a bug fix for a regression introduced by the previous release.

  • FIX: Associate model computation in calculate when number of components is different from number of elements ( issue 367, issue 368 )

0.9.1 (2021-08-08)

This is a minor release containing performance improvements and bug fixes.

  • ENH: Add metastable composition sets to solver starting point ( issue 362 )

  • ENH: Refactor solver and improve solver performance ( issue 357, issue 360 )

  • FIX: Custom state variables cannot be set equal to zero ( issue 365 )

  • ENH: Allow passing dictionaries of PhaseRecord objects to equilibrium and calculate ( issue 361 )

  • FIX: Database parsing fails if some tokens are not uppercase ( issue 364 )

  • ENH: Add parsing support for all TC parameters as of 2021b documentation ( issue 358 )

0.9.0 (2021-06-06)

This is a major release including a new minimizer, support for installing from PyPI using pip, performance improvements, documentation improvements, and bug fixes.

  • ENH: Introduce a new energy minimizer based on the method described by [Sundman2015]. The new minimizer improves performance, convergence for dilute and pseudo-binary systems, and reduces the point grid density (memory) required for convergence. ( issue 329, issue 332, issue 336, issue 339, issue 343, issue 344 )

  • BLD: Improve the build system to support PEP 517 and PEP 518 isolated builds and the pyproject.toml standard. ( issue 330, issue 331, issue 334 )

  • BLD: Distributed pycalphad wheels on PyPI in addition to the conda-forge package. Using pip to install pycalphad is now supported and recommended. ( issue 346 )

  • ENH: Improve performance of Model instantiation ( issue 340 )

  • MAINT: Add support for pyparsing 3.0 ( issue 348 )

  • DOC: Improve installation documentation with the newly supported pip/PyPI packages. An installation configuration tool is provided in the installation guide. ( issue 351 )

  • MAINT: Refactor _sample_phase_constitution ( issue 335 )

  • MAINT: Remove refdata.py that was deprecated in pycalphad 0.6 ( issue 333 )

  • MAINT: Using setuptools_scm instead of versioneer to version pycalphad. The version scheme for development versions has changed. ( issue 341 )

0.8.5 (2021-05-20)

  • MAINT: Introduce a warning when partitioned phase models incorrectly use _MIX properties ( issue 328 )

  • FIX: Generalize assumptions for the species that can be in substitutional and interstitial sublattices of partitioned phase models ( issue 311 )

  • FIX: Improve strictness when parsing TDB FUNCTION and PARAMETER lines ( issue 308 )

  • FIX: Fix Triangular axes projections to allow padding for text labels ( issue 295 )

  • ENH: Phase diagram plotting: enable tie-line/triangle and legend customization ( issue 292 )

  • FIX: Fix a bug where Model._array_validity could include species that are not in the phase constituents ( issue 258 )

  • FIX: Fix but where eqplot could attempt to plot tie-triangles for T-X diagrams ( issue 288 )

  • MAINT: Dependency and build system changes:

    • Support Python 3.9 ( issue 298 )

    • Bump cyipopt to support new package name and v1.0 API ( issue 289 )

    • Bump SymPy pin to v1.8 ( issue 289 )

    • Bump SymEngine pin to v0.7.0 ( issue 316 )

    • Bump SymEngine.py pin to v0.7.2 ( issue 289 )

    • Switch to matplotlib-base; bump to v3.3 ( issue 327 )

    • Fix NumPy deprecation warnings introduced in v1.20 ( issue 312 )

    • Use setup_requires for build Python build dependences ( issue 325 )

    • The pycalphad conda channel is no longer required for installation ( issue 297 )

0.8.4 (2020-10-28)

This is a minor release containing performance improvements and bug fixes.

  • DOC: Fix array indexing in examples ( issue 282 )

  • ENH: Improve compilation performance by unwraping Piecewise with only one nonzero branch in Model.redlich_kister_sum ( issue 281 )

  • ENH: Improve hyperplane() performance and support parameter vectorization in calculate() ( issue 274 )

  • FIX: Bug fixes and tests for the two sublattice ionic liquid where energies were calculated incorrectly ( issue 273 )

  • MAINT: Fixes an internal API regression in _eqcalculate, the models aregument is now model ( issue 272 )

  • FIX: Fixes a bug where databases with many components would raise an error because _eqcalculate computed the degrees of freedom based on all components instead of the active components defined in the current Model instance ( issue 270 )

0.8.3 (2020-03-31)

This is a minor bug fix release.

  • FIX: Improved model_hints construction when reading databases with out of order type definitions, fixes detecting disordered phases with filter_phases ( issue 269 )

  • FIX: Complex infinity in Model expressions are converted to real infinity so SymEngine can lambdify the expressions ( issue 267 )

0.8.2 (2020-03-07)

This is a minor release with bug fixes and performance improvements. Python 2.7 support is dropped as well as Python 3.5 and below. Python 3.6-3.8 are explictly supported.

  • ENH: Reading large databases via delayed parameter processing ( issue 266 )

  • FIX: Support PhaseRecord pickling, switch SymEngine backend to LLVM ( issue 264 )

  • DOC: Regenerate examples ( issue 263 )

  • DOC: Update examples ( issue 262 )

  • ENH: variables.MassFraction object implementation ( issue 254 )

  • MAINT: Update and pin to SymPy 1.5 ( issue 251 )

  • MAINT: Support Python 3.8, drop Python 2, <3.6 ( issue 257 )

0.8.1 (2019-11-28)

This is a minor release with bug fixes and performance improvements.

  • ENH: Calculation speed and accuracy improvements via exact Hessians and the SymEngine lambda backend ( issue 249 )

  • ENH: Faster binary phase diagram mapping ( issue 209 )

  • FIX: Calculating disordered phase only if respective ordered phase inactive. Thanks @igorjrd ( issue 248 )

  • ENH: Use better colors in phase_legend(). Thanks @igorjrd ( :issue: 242 )

  • FIX: Suspend a phase if only a pure-vacancy endmember would be active. Thanks @igorjrd ( issue 239 )

  • ENH: Add element reference data reading/writing to TDB parser ( issue 240 )

  • DOC: Typo in documentation. Thanks @jwsiegel2150 ( issue 237 )

  • FIX: SymPy namespace clash with TDBs, and other deprecation fixes ( issue 234 )

  • DOC: Update installation instructions ( issue 241 )

  • MNT: Relax dask requirements to the minimum required for scheduler= syntax ( issue 223 )

0.8 (2019-05-31)

This is a major release with bug fixes and performance improvements.

  • ENH: Major performance improvement with new Just-In-Time SymEngine/LLVM-based compiler. ( issue 220 )

  • ENH: Support for fixing the chemical potential of an element as an equilibrium constraint. ( issue 200 )

  • ENH: Support for shifting the reference state of an equilibrium calculation. ( issue 205 )

  • MAINT: Internal reorganization of the phase model constructors. ( issue 214 issue 217 )

  • DOC: A new example for computing properties of custom models has been added.

  • MAINT: Windows Python 2.7 support has been dropped. ( issue 220 )

0.7.1 (2018-11-14)

This is a minor release with bug fixes and performance improvements.

  • FIX: PhaseRecord: Fix pickling, so distributed scheduling will work ( issue 196 )

  • FIX: Max phases by Gibbs phase rule accommodated ( issue 184 )

  • FIX: SymPy 1.2 compatibility ( issue 180 )

  • FIX: Model: Degree of ordering property calculation when vacancy is in the system

  • FIX: Species Python 2 unicode support ( issue 166 )

  • ENH: Allow solution refinement by the Ipopt solver to be disabled. ( issue 187 )

  • ENH: Enable custom solvers ( issue 177 )

  • DOC: Update pycalphad logo to be smoother and have a version with text. Thanks to Joyce Yong. ( issue 193 )

  • MNT: Refactor callables creation in equilibrium() and calculate() ( issue 192 )

  • ENH: tdb: Move tdb grammar creation out of loop

  • ENH: Add magnetic moment as default Model property BMAG

  • ENH: Optimize _compute_phase_values ( issue 175 )

0.7 (2018-03-19)

This is a major release with new features and performance improvements.

  • ENH: Add support for calculations with species, including support for the associate, ionic liquid, and gas phase models ( issue 161 ).

  • The compiled backed of common models has been removed. Users should expect that the first set of calculations with new phases in a Python script or session be slower as the models for each phase are compiled in real time.

  • ENH: Performance of JIT compilation of phases has been improved.

  • ENH: equilibrium: Performance optimizations to reduce the overhead of calling equilibrium, particularly in tight loops.

0.6.1 (2017-12-01)

This is a minor release with bug fixes and new features.

  • ENH: tdb: Add more command parsing: TEMPERATURE_LIMITS, DATABASE_INFO, VERSION_DATE, REFERENCE_FILE, ADD_REFERENCES

  • FIX: tdb: Allow ‘-’ character in phase names.

  • ENH/FIX: tdb: Allow comma character to specify default low temperature limit (0.01 K)

0.6 (2017-11-26)

This is a major release with new features, bug fixes and performance improvements.

  • Users updating from an earlier version should follow the updated installation instructions to ensure they have all the correct dependencies.

  • MAINT: Python 3.4 support has been dropped ( issue 145 ).

  • MAINT: Windows Python 2.7 32-bit support has been dropped. 64-bit is still supported.

  • ENH: A new solver based on the optimization package IPOPT has been implemented, leading to increased accuracy and lower memory consumption ( issue 124 ).

  • ENH: Windows users no longer have to install the Microsoft C compiler if they use Anaconda. The installer will now automatically download a MinGW-based compiler toolchain.

  • DOC: The documentation has been updated and expanded ( issue 146 ).

  • ENH: calculate: Automatically suspend inactive phases from calculation ( issue 141 ).

  • ENH: Tielines can now be toggled on and off in phase diagrams ( issue 136 ).

  • ENH: Species support in Database and TDB read/write ( issue 137 ).

  • FIX: Axis labeling bug in eqplot due to leaking list comprehension variable.

  • FIX: Maintain sorted state variable ordering when one or more state variables is left as default ( issue 116 ).

  • MAINT: Cleanup refdata, fitting, and core.eqresult modules ( issue 135 ).

  • FIX: tdb: Update float parsing regex ( issue 144 ).

0.5.2 (2017-08-10)

This is a minor release with a new feature, bug fixes and performance improvements.

  • ENH: Add ternary isothermal phase diagram plotting. ( issue 98 ).

  • FIX: sympy 1.1 compatibility ( issue 108 ).

  • ENH/FIX: Make equilibrium Datasets serializable to netCDF ( issue 111 ).

  • FIX: Raise an error if invalid keyword arguments are passed to Database.write ( issue 117 ).

  • ENH/DOC: Remove log.py module ( issue 104 ).

  • FIX: Mistake in the Cementite Analysis example ( issue 91 ).

0.5.1 (2017-05-12)

This is a minor release with bug fixes.

  • FIX: Custom Models involving certain mathematical constants will compile. Fixes issue 91.

  • FIX: Undefined symbols in CompiledModel are automatically set to zero. Fixes issue 90.

0.5 (2017-05-04)

This is a major release with bug fixes and performance improvements.

  • Python 3.6 is now supported. Python 3.3 support has been dropped.

  • The equilibrium solver is now significantly faster and more robust. A new Cython-based implementation of the Model class, CompiledModel, has virtually eliminated cold-start calculation time.

  • Cython is now a run-time and build-time dependency. Obsolete dependencies have been removed. Windows is still supported with the caveat that users will need to install the Microsoft Visual C++ Build Tools to get a working C compiler.

  • The [pycalphad paper](http://doi.org/10.5334/jors.140) has been published.

  • The progress bar has been removed along with the dependency on tqdm.

  • ENH: Raise warning if unused kwargs are passed to equilibrium

  • ENH: TDB compatibility: All characters after command delimiters should be ignored.

  • FIX: Fix solver when sum of compositions > 1

  • DOC: calculate: Add default pdens value to docstring. Fixes issue 85.

  • FIX: Indexing errors ( issue 63 ).

  • FIX: eqsolver: Handle component index correctly when VA is not last component in alphabetical order. Fixes issue 62.

  • ENH: calculate/equilibrium: Add parameters kwarg to allow users to override Database FUNCTIONs.

  • DOC: Add Getting Help section to readme and docs.

  • FIX: binplot: Fix ordering of phase labels and colors.

  • tdb: Make ELEMENT grammar more strict to catch typos easier. Fixes issue 57.

  • ENH: Caching rewrite and performance increase. Database objects are now hashable.

  • ENH: calculate: Performance enhancements via profiling.

  • ENH: equilibrium: Break computation up into parallelizable pieces using dask.

0.4.2 (2016-08-26)

This is a minor feature release with one breaking change.

  • There is now support for the Xiong magnetic model (Xiong et al, Calphad, 2012), two-state liquid-amorphous model, and Einstein model in the Model class. TDB support has been extended where necessary.

  • ENH/BRK: Model: Add ‘contributions’ class attribute to make it easier for users to define custom energetic contributions. The API for custom contributions has changed; the old method will no longer work.

  • FIX: equilibrium: Correctly use custom models during property calculation with output keyword argument.

0.4.1 (2016-08-08)

This is a minor bug fix release.

  • Python 3.3 support has been dropped. See issue 46.

  • Documentation has been transitioned to a new domain, [https://pycalphad.org](https://pycalphad.org). See issue 47.

  • BLD: Exclude xarray 0.8 from dependencies since it has a regression. (Newer versions are fine.)

  • DOC: Automated project documentation building and deployment via Travis CI.

0.4 (2016-08-03)

This is a major release with bug fixes and performance improvements.

  • The equilibrium solver core has been rewritten, resulting in a significant increase in robustness and accuracy, particularly for chemical potential calculation with miscibility gaps. See issue 43.

  • For performance, dask-powered multiprocessing is now used to parallelize equilibrium calculations. Because of this, dask and dill are now dependencies.

  • Database and Model objects can now be pickled on all supported platforms, fixing a multiprocessing issue.

0.3.6 (2016-06-01)

This is a minor release with bug fixes and performance improvements.

  • Fix installation problem on Windows when using Anaconda.

  • Add new compiled backend for phase models. This new backend provides a significant performance improvement.

  • Experimental support for the numba library has been removed.

0.3.5 (2016-05-14)

This is a minor bug fix release.

  • tdb: Fix TDB parsing errors on recent (>=2.1) versions of pyparsing.

  • equilibrium: Improve convergence and numerical stability of solver. Fix potential sign error in Hessian matrix. Support mapping over two composition variables at once. An error is now raised if a calculation specifies components not in the Database.

0.3.4 (2016-04-28)

This is a minor bug fix release.

  • Model: Support the use of the absolute value function in the energy function.

0.3.3 (2016-04-21)

This is a minor release with bug fixes and performance improvements.

  • equilibrium: Significant improvements to the speed and accuracy of the solver. There is still some work to do for step and map calculations, planned for 0.4.

  • Model: Numerical accuracy improvement for the magnetic model issue 40.

  • Database: Improvements to TDB writing, particularly for order-disorder models.

  • Database: Support for reading diffusion mobility databases. Kinetic simulations are not on the roadmap, but this makes it easier to manipulate diffusion data. Pull requests improving pycalphad’s support for kinetic calculations are welcome.

0.3.2 (2016-02-22)

This is a minor bug fix release.

  • equilibrium: Fix a bug causing calculations at multiple temperatures to fail in multi-component systems. Thanks to Ali for reporting.

  • equilibrium: More numerical robustness improvements. (Global search now satisfies the strong Wolfe conditions on every iteration.) Further performance improvements will come to this soon.

  • pycalphad now depends on pyparsing<2.1.0 pending resolution of issue 38.

0.3.1 (2016-02-18)

This is a minor bug fix release.

  • Model: Make the curie_temperature attribute work when dealing with the order-disorder model.

  • equilibrium: Fix a bug involving the output keyword argument in multi-phase calculations.

0.3 (2016-02-17)

This is a major release with new features and fixes. It is very likely that if you will need to update code to be compatible with this version.

  • Breaking change: Removed residuals module and the deprecated energy_surf routine.

  • Breaking change: Removed ternary isotherm plotting for now, pending a rewrite.

  • Breaking change: The refstates module has been renamed to refdata.

  • Breaking change in Database: Removed typedefs member.

  • binplot: Completely rewritten to use the new equilibrium engine. See also the new companion function eqplot. Breaking change: The API for calling binplot has also been completely changed.

  • Database: to_file learned a groupby keyword argument for changing how PARAMETERs are sorted. Loading a TDB will now raise ValueError if the file contains duplicate FUNCTIONs. The TDB writer now generates output more conformant with Thermo-Calc.

  • equilibrium: Substantively rewritten for robustness and accuracy. Users will notice a difference, especially for dilute calculations. Unfortunately it’s still a bit slow; fixing that will be a focus of the 0.3.x cycle. See issue 37. Learned a output keyword argument for specifying additional equilibrium properties to compute.

  • The tqdm library is now a dependency. It adds progress bar support to equilibrium.

  • Model: Added constituents, phase_name and site_ratios attributes, in analogy with Phase objects. This makes it easier to interact with the sublattice model without having to keep Database objects around. Added a degree_of_ordering (abbreviation DOO) property. Only has meaning for phases with sublattice ordering. Added a curie_temperature (abbreviation TC) property. Only nonzero for phases with magnetic ordering.

  • calculate: Learned a broadcast boolean keyword argument for turning broadcasting off. This is useful for computing many different system configurations in a pointwise fashion, when there’s no obvious way of expressing the calculation as a traditional “step” or “map”.

  • The xray dependency was renamed to xarray. The change should be transparent to users when updating.

0.2.5 (2015-12-22)

This is a minor release with new features and bug fixes.

  • Breaking change in Model: All mixing attributes have been renamed from MIX_{attr} to {attr}_MIX.

  • Early support for reference states has been added to the refstates module. The reference molar Gibbs energies of the pure elements according to the 1991 SGTE standard can be found in pycalphad.refstates.SGTE91.

  • Database now has file import/export support with to_file, from_file, from_string and to_string. Currently TDB is the only supported format, but more can now easily be added in the future. The function for extending pycalphad with new formats is Database.register_format. Loading databases with the default constructor, i.e., Database('file.tdb'), will continue to work.

  • Equivalence comparison support for Database and Model. For example, if dbf is a Database, dbf == Database.from_string(dbf.to_string(fmt='tdb'), fmt='tdb'). Equivalent Database objects should always produce equivalent Model objects. We have tests for this, but if you find a case where this isn’t true, it’s a bug and can be reported on the issue tracker.

  • A new sampling algorithm for equilibrium calculation, based on the scrambled Halton sequence, has been implemented. It should improve performance for multi-component systems once some other improvements have been finalized. For now, users will probably not notice a difference.

  • Model: Added CPM_MIX attribute for molar isobaric heat capacity of mixing.

  • Many unit tests have been cleaned up and streamlined, with test coverage back up above 80%.

0.2.4 (2015-11-18)

This is a minor release with bug fixes and performance improvements.

  • Optional, experimental support for numba has been added to calculate. If numba>=0.22 is installed and calculate is directly called without the mode keyword argument, a numba-optimized function will be generated for the calculation. You can force the old behavior with mode=’numpy’. equilibrium does not currently use this code path regardless.

  • A performance improvement to how lower_convex_hull computes driving force gives a nice speedup when calling equilibrium. There’s still a lot of room for improvement, especially for step/map calculations.

  • Piecewise-defined functions are now lazily-evaluated, meaning only the values necessary for the given conditions will be computed. Before, all values were always computed. Users will notice the biggest difference when calculating phases with the magnetic model.

  • Fix a small but serious bug when running tinydb v3 with pycalphad ( issue 30 ).

  • Fix a platform-dependent crash bug when using binplot ( issue 31 ).

  • Support for numexpr has been removed.

  • The documentation on ReadTheDocs should be building properly again ( issue 26 ).

0.2.3 (2015-11-08)

This is a minor release with bug fixes and performance improvements.

  • Autograd is now a required dependency. It should be automatically installed on upgrade.

  • The magnetic contribution to the energy has been improved in performance. For some users (mainly Fe or Ni systems), the difference will be dramatic.

  • Numerical stability improvements to the energy minimizer ( issue 23 ). The minimizer now solves using exact Hessians and is generally more robust. pycalphad.core.equilibrium.MIN_STEP_LENGTH has been removed. There are still issues computing dilute compositions; these will continue to be addressed. Please report these numerical issues if you run into them because they are difficult to find through automated testing.

  • Automated testing is now enabled for Mac OSX and Windows, as well as Linux (previously enabled). This should help to find tricky bugs more quickly. (Note that this runs entirely on separate infrastructure and is not collecting information from users.)

0.2.2 (2015-10-17)

This is a minor bugfix release.

  • Numerical stability improvements to the energy minimizer ( issue 23 ). If you’re still getting singular matrix errors occasionally, you can try adjusting the value of pycalphad.core.equilibrium.MIN_STEP_LENGTH as discussed in the issue above. Please report these numerical issues if you run into them because they are difficult to find through automated testing.

  • Fixes for the minimizer sometimes giving type conversion errors on numpy 1.10 ( issue 24 ).

0.2.1 (2015-09-10)

This is a minor bugfix release.

  • Composition conditions are correctly constructed when the dependent component does not come last in alphabetical order ( issue 21 ).

0.2 (2015-08-23)

This is a big release and is largely incompatible with 0.1.x. This was necessary for the move to the new equilibrium engine. 0.2.x will be the last “alpha” version of pycalphad where APIs are broken without notice. 0.3 will begin the “beta” cycle where API stability will be enforced.

  • pycalphad now depends on numpy>=1.9 and xray

  • New unified equilibrium computation interface with equilibrium function. Features point, step and map calculation for multi-phase, multi-component problems. Time performance is a known issue. A typical calculation will take 3-5 minutes until it’s fixed.

  • Ellipsis or ... can be used in the phases argument of equilibrium to mean “all phases in a Database”.

  • pycalphad.eq is renamed to pycalphad.core

  • energy_surf is now deprecated in favor of the new xray-based calculate. It’s possible to convert xray Datasets to pandas DataFrames with the .to_dataframe() function.

  • The Equilibrium class has been removed without deprecation. The old engine worked unreliably. Use the new equilibrium routine instead.

  • The Model class has been streamlined. It’s now much easier to modify a Model by accessing the Model.models member dict. Changes to models will be reflected in Model.ast, Model.energy, etc.

  • Adding a property attribute to a subclass of Model automatically makes it available to use in the output keyword argument of calculate. This is useful for computing properties not yet defined in Model.

  • Experimental support for model parameter fitting is available in the residuals module. It requires the unlisted dependency lmfit to import.

  • BUG: tdb: Sanitize sympify input and clean up pyparsing tracebacks inside parser actions.

  • BUG: Always alphabetically sort components listed in interaction parameters ( issue 17 ).

  • ENH: V0 TDB parameter support

  • ENH: Model: Symbol replacement performance improvement during initialization.

  • TST: Test coverage above 80%

0.1.1.post1 (2015-04-10)

  • Fixes for automated test coverage

  • Add funding acknowledgment

0.1.1 (2015-04-09)

  • Single-source version support with Versioneer

0.1 (2015-04-09)

  • Initial public release

[Sundman2015]

Sundman, Lu, and Ohtani, Computational Materials Science 101 (2015) 127-137 doi: 10.1016/j.commatsci.2015.01.029