Skip to content

Latest commit

 

History

History
241 lines (202 loc) · 7.26 KB

CHANGES.rst

File metadata and controls

241 lines (202 loc) · 7.26 KB
Raw

v0.7.12

  • Update some heavy elements Uuo -> Og, etc.
  • Fix PuLP warning in solve stoichiometry

v0.7.11

  • Support for newer version of PuLP when running test suite.

v0.7.10

  • Added support for newer SymPy version.

v0.7.9

  • Fixed regression in balance_stoichiometry
  • More robust expression handling.
  • Fixed SyntaxWarning for upcoming CPython 3.8

v0.7.8

  • Reaction __init__ got a new kwarg: dont_check
  • Fixes to check logic
  • Fixes to pretty printing
  • ArrheniusParam got a new convenience classmethod: from_rateconst_at_T
  • ReactionSystem got a new method: concatenate
  • New submodule for template rendering: .util.rendering

v0.7.7

  • Fixed a bug in chempy.kinetics.ode._validate
  • balance_stoichiometry now is even more allowing with "allow_duplicates"

v0.7.6

  • balance_stoichiometry got a new keyword argument "allow_duplicates" (see gh-120)

v0.7.5

  • Made chempy.units.to_unitless more strict

v0.7.4

  • Fixed bug with quantities.constants when used with Arrhenius class

v0.7.3

  • Fixed an issue with PuLP under FreeBSD (gh-109)

v0.7.2

  • Fixed bug in Reaction.precipitate_stoich
  • Changed Python-3-only syntax to support Python 2
  • Python < 3.5 is now deprecated for ChemPy <0.7

v0.7.1

  • Updated requirements on upstream packages

v0.7.0

  • Drop official support for Python 2.7

v0.6.10

  • Fixed bug in Reaction.precipitate_stoich
  • Changed Python-3-only syntax to support Python 2

v0.6.8

  • Fix use of numpy.linalg.lstsq
  • Upper limit on pyodesys (<0.12), chempy 0.7.x will use pyodesys>=0.12

v0.6.7

  • Updated manuscript for JOSS.

v0.6.6

  • Support for containers in chempy.units.unit_of.
  • balance_stoichiometry now correctly find the canoncial solution when underdetermined=None is passed.
  • chempy.kinetics.integrated was refactored to have more approachable API.

v0.6.5

  • Fix assertion firing

v0.6.4

  • Enhancements for .units.is_unitless & .units.get_physical_quantity
  • New functions in chempy.units: compare_equality & uniform.

v0.6.3

  • Fix bug in Reaction.check_consistent_units

v0.6.2

  • More relaxed tests with respect to 3rd party programs

v0.6.1

  • Extensive test suite in conda pacakge no longer require graphviz & latex

v0.6.0

  • balance_stoichiometry now accepts either of True, False, None as underdetermined.
  • NameSpace and AttributeContainer are now public in .util.pyutil.
  • New printers in chempy.printing, allows user to subclass printers.
  • Jupyter Notebook representation of ReactionSystem is now interactive (JavaScript/CSS)
  • More data from the litterature: water viscosity (chempy.properties.water_viscosity_korson_1969).
  • New methods for ReactionSystem: - split: splits reaction-system into disjoint parts - categorize_substances: e.g. "nonparticipating", "unaffected".
  • Better documentation throughout.

v0.5.7

  • New option in .kinetics._native.get_native: conc_roots

v0.5.6

  • New method: ReactionSystem.sort_substances_inplace()
  • New patched NumPy "module": .units.patched_numpy
  • Updated .util.bkh.integration_with_sliders to be compatible with latest bokeh.

v0.5.5

  • Fix non-deterministic ordering of dictionary in get_odesys().

v0.5.4

  • Fix to bokeh interface (chempy.util.bkh).

v0.5.3

  • Fixes balance_stoichiometry
  • Documentation fixes
  • More k_fmt & landscape options in .util.table.rsys2pdf_table

v0.5.2

  • Fix balance_reacions (non-deterministic ordering could cause endless loop)
  • Fix unit scaling of .kinetics.rates.Eyring

v0.5.1

  • Moved ReactionSystem to .reactionsystem, (import directly from chempy).
  • Steady state analysis
  • now in default_units: molar, milli-, micro- & nano-
  • CSTR kinetics
  • Minor fixes, new notebooks

v0.5.0

  • .electrochemistry.nernst_formula - thanks to Adel Qalieh (@adelq)
  • moved .util.parsing.number_to_scientific_* to .printing(.numbers)
  • Number formating now handles uncertainties.
  • refereence in reimplementations now a dict
  • Fixes to .kinetics.ode.get_odesys (refactored)

v0.4.1

  • Fixes for enhanced robustness: - .kinetics.ode.get_odesys - .chemistry.as_per_substance_array
  • Minor changes.

v0.4.0

  • Multiple fixes throughout
  • Refactored .equilibria
  • .core and .debye_huckel was merged into .electrolytes
  • New functions: balance_stoichiometry, mass_fractions
  • kwargs one=, exp=, ln= changed throughout to use backend=None (backen=math)
  • .chemistry.ArrheniusRate moved (and changed) to .arrhenius.ArrheniusParam
  • Equilibrium got a new method: cancel and a new staticmethod: eliminate
  • Reaction now raises ValueError if the Reaction has a zero net effect.
  • It is now possible to use (parts of) chempy even when only Python stdlib is available
  • Substance got a new method: molar_mass, and a two new attributes: unicode_name, html_name
  • .util.parsing.to_latex was renamed to formula_to_latex.
  • New functions in util.parsing: formula_to_unicode, formula_to_html
  • Parsing of crystal water now supported.
  • ReactionSystem.__init__ got a new kwarg: substance_factory
  • ReactionSystem raises ValueError if it contains duplicate instances of Reaction
  • ReactionSystem got new methods: - as_per_substance_dict (inverse of as_per_substance_array) - unimolecular_html_table - bimolecular_html_table
  • .kinetics.ode.law_of_mass_action_rates was updated to handle RateExpr
  • fix in .properties.sulfuric_acid_density_myhre_1998.density_from_concentration for input with units
  • enhancements to .util.deprecation.Deprecation
  • .util.stoich.decompose_yields now takes iterable of Reaction instances as second arg.
  • .util.table.rsys2tablines now pretty-prints ref={'doi': 'abc123'} too.
  • chempy.util.stoich.decompose_yields now takes reactions instead of iterable of dicts (backward incompatible change).

v0.3.5

  • More robust setup.py

v0.3.3

  • chempy.units.allclose now handles iterables with disparate units.

v0.3.2

  • Substance.from_formula now prefers e.g. Fe+3 over Fe/3+, latter deprecated

v0.3.1

  • chemistry.Solute deprecated, will be removed in v0.4.0, use chemistry.Species instead
  • ReactionSystem now handles "substances" argument more robustely.

v0.3.0

  • Signature of chempy.chemistry.Substance changed
  • New module chempy.util.parsing, (drop dependency on periodictable)
  • EqSystem.root and EqSystem.roots got new kwarg: neqsys_type
  • chemistry.Equilibrium learned to handle inactive reactants/products
  • chemistry.Reaction dropped kwarg 'k' (deprecated since v0.2.0)

v0.2.0

  • Signature of chempy.equilibria.roots, changed.
  • Added two new modules: chempy.util.table, chempy.util.graph
  • chempy.einstein_smoluchowski added
  • Reaction, ReactionSystems now expects stoichs etc. to be given wrt to Substance names.
  • Added chempy.chemistry.ArrheniusRate
  • EqSystemLog, EqSystemLin -> EqSystem, (NumSysLog, NumSysLin)
  • Support for solid phases in equilibria
  • Submodules for water properties moved to chempy.properties
  • Moved class Equilibrium from .equilibria to .chemistry
  • Renamed Reaction.params to Reaction.param
  • Added method: Reaction.order()
  • Added chempy.properties.sulfuric_acid_density_myhre_1998

v0.1.0

  • Initial release