molssi-seamm / seamm_util

Utility classes and functions that support other MolSSI tools
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Pin pint to latest version 0.10.1 #26

Closed pyup-bot closed 4 years ago

pyup-bot commented 4 years ago

This PR pins pint to the latest release 0.10.1.

Changelog ### 0.10.1 ``` ------------------- - Fixed bug introduced in 0.10 that prevented creation of size-zero Quantities from NumPy arrays by multiplication. (Issue 977, Thanks Jon Thielen) - Fixed several Sphinx issues. Fixed intersphinx hooks to all classes missing. (Issue 881, Thanks Guido Imperiale) - Fixed __array__ signature to match numpy docs (Issue 974, Thanks Ryan May) ``` ### 0.10 ``` ----------------- - **BREAKING CHANGE**: Boolean value of Quantities with offsets units is ambiguous, and so, now a ValueError is raised when attempting to cast such a Quantity to boolean. (Issue 965, Thanks Jon Thielen) - **BREAKING CHANGE**: `__array_ufunc__` has been implemented on `pint.Unit` to permit multiplication/division by units on the right of ufunc-reliant array types (like Sparse) with proper respect for the type casting hierarchy. However, until [an upstream issue with NumPy is resolved](https://github.com/numpy/numpy/issues/15200), this breaks creation of Masked Array Quantities by multiplication on the right. Read Pint's [NumPy support documentation](https://pint.readthedocs.io/en/latest/numpy.html) for more details. (Issues 963 and 966, Thanks Jon Thielen) - Documentation on Pint's array type compatibility has been added to the NumPy support page, including a graph of the duck array type casting hierarchy as understood by Pint for N-dimensional arrays. (Issue 963, Thanks Jon Thielen, Stephan Hoyer, and Guido Imperiale) - Improved compatibility for downcast duck array types like Sparse.COO. A collection of basic tests has been added. (Issue 963, Thanks Jon Thielen) - Improvements to wraps and check: - fail upon decoration (not execution) by checking wrapped function signature against wraps/check arguments. (might BREAK test code) - wraps only accepts strings and Units (not quantities) to avoid confusion with magnitude. (might BREAK code not conforming to documentation) - when strict=True, strings that can be parsed to quantities are accepted as arguments. - Add revolutions per second (rps) - Improved compatibility for upcast types like xarray's DataArray or Dataset, to which Pint Quantities now fully defer for arithmetic and NumPy operations. A collection of basic tests for proper deferral has been added (for full integration tests, see xarray's test suite). The list of upcast types is available at `pint.compat.upcast_types` in the API. (Issue 959, Thanks Jon Thielen) - Moved docstrings to Numpy Docs (Issue 958) - Added tests for immutability of the magnitude's type under common operations (Issue 957, Thanks Jon Thielen) - Switched test configuration to pytest and added tests of Pint's matplotlib support. (Issue 954, Thanks Jon Thielen) - Deprecate array protocol fallback except where explicitly defined (`__array__`, `__array_priority__`, `__array_function__`, `__array_ufunc__`). The fallback will remain until the next minor version, or if the environment variable `PINT_ARRAY_PROTOCOL_FALLBACK` is set to 0. (Issue 953, Thanks Jon Thielen) - Removed eval usage when creating UnitDefinition and PrefixDefinition from string. (Issue 942) - Added `fmt_locale` argument to registry. (Issue 904) - Better error message when Babel is not installed. (Issue 899) - It is now possible to redefine units within a context, and use pint for currency conversions. Read - https://pint.readthedocs.io/en/latest/contexts.html - https://pint.readthedocs.io/en/latest/currencies.html (Issue 938, Thanks Guido Imperiale) - NaN (any capitalization) in a definitions file is now treated as a number (Issue 938, Thanks Guido Imperiale) - Added slinch to Avoirdupois group (Issue 936, Thanks awcox21) - Fix bug where ureg.disable_contexts() would fail to fully disable throwaway contexts (Issue 932, Thanks Guido Imperiale) - Use black, flake8, and isort on the project (Issues 929, 931, and 937, Thanks Guido Imperiale) - Auto-increase package version at every commit when pint is installed from the git tip, e.g. pip install git+https://github.com/hgrecco/pint.git. (Issues 930 and 934, Thanks Guido Imperiale and KOLANICH) - Fix HTML (Jupyter Notebook) and LateX representation of some units (Issues 927 / 928 / 933, Thanks Guido Imperiale) - Fixed the definition of RKM unit as gf / tex (Issue 921, Thanks Giuseppe Corbelli) - **BREAKING CHANGE**: Implement NEP-18 <https://numpy.org/neps/nep-0018-array-function-protocol.html> for Pint Quantities. Most NumPy functions that previously stripped units when applied to Pint Quantities will now return Quantities with proper units (on NumPy v1.16 with the array_function protocol enabled or v1.17+ by default) instead of ndarrays. Any non-explictly-handled functions will now raise a "no implementation found" TypeError instead of stripping units. The previous behavior is maintained for NumPy < v1.16 and when the array_function protocol is disabled. (Issue 905, Thanks Jon Thielen and andrewgsavage) - Implementation of NumPy ufuncs has been refactored to share common utilities with NumPy function implementations (Issue 905, Thanks Jon Thielen) - Pint Quantities now support the `` matrix mulitiplication operator (on NumPy v1.16+), as well as the `dot`, `flatten`, `astype`, and `item` methods. (Issue 905, Thanks Jon Thielen) - **BREAKING CHANGE**: Fix crash when applying pprint to large sets of Units. DefinitionSyntaxError is now a subclass of SyntaxError (was ValueError). DimensionalityError and OffsetUnitCalculusError are now subclasses of TypeError (was ValueError). (Issue 915, Thanks Guido Imperiale) - All Exceptions can now be pickled and can be accessed from the top-level package. (Issue 915, Thanks Guido Imperiale) - Mark regex as raw strings to avoid unnecessary warnings. (Issue 913, Thanks keewis) - Implement registry-based string preprocessing as list of callables. (Issues 429 and 851, thanks Jon Thielen) - Context activation and deactivation is now instantaneous; drastically reduced memory footprint of a context (it used to be ~1.6MB per context; now it's a few bytes) (Issues 909 / 923 / 938, Thanks Guido Imperiale) - **BREAKING CHANGE**: Drop support for Python < 3.6, numpy < 1.14, and uncertainties < 3.0; if you still need them, please install pint 0.9. Pint now adheres to NEP-29 <https://numpy.org/neps/nep-0029-deprecation_policy.html> as a rolling dependencies version policy. (Issues 908 and 910, Thanks Guido Imperiale) - Show proper code location of UnitStrippedWarning exception. (Issue 907, thanks Martin K. Scherer) - Reimplement _Quantity.__iter__ to return an iterator. (Issues 751 and 760, Thanks Jon Thielen) - Add http://www.dimensionalanalysis.org/ to README (Thanks Shiri Avni) - Allow for user defined units formatting. (Issue 873, Thanks Ryan Clary) - Quantity, Unit, and Measurement are now accessible as top-level classes (pint.Quantity, pint.Unit, pint.Measurement) and can be instantiated without explicitly creating a UnitRegistry (Issue 880, Thanks Guido Imperiale) - Contexts don't need to have a name anymore (Issue 870, Thanks Guido Imperiale) - "Board feet" unit added top default registry (Issue 869, Thanks Guido Imperiale) - New syntax to add aliases to already existing definitions (Issue 868, Thanks Guido Imperiale) - copy.deepcopy() can now copy a UnitRegistry (Issues 864 and 877, Thanks Guido Imperiale) - Enabled many tests in test_issues when numpy is not available (Issue 863, Thanks Guido Imperiale) - Document the '_' symbols found in the definitions files (Issue 862, Thanks Guido Imperiale) - Improve OffsetUnitCalculusError message. (Issue 839, Thanks Christoph Buchner) - Atomic units for intensity and electric field. (Issue 834, Thanks Øyvind Sigmundson Schøyen) - Allow np arrays of scalar quantities to be plotted. (Issue 825, Thanks andrewgsavage) - Updated gravitational constant to CODATA 2018. (Issue 816, Thanks Jellby) - Update to new SI definition and CODATA 2018. (Issue 811, Thanks Jellby) - Allow units with aliases but no symbol. (Issue 808, Thanks Jellby) - Fix definition of dimensionless units and constants. (Issue 805, Thanks Jellby) - Added RKM unit (used in textile industry). (Issue 802, Thanks Giuseppe Corbelli) - Remove __name__ method definition in BaseRegistry. (Issue 787, Thanks Carlos Pascual) - Added t_force, short_ton_force and long_ton_force. (Issue 796, Thanks Jan Hein de Jong) - Fixed error message of DefinitionSyntaxError (Issue 791, Thanks Clément Pit-Claudel) - Expanded the potential use of Decimal type to parsing. (Issue 788, Thanks Francisco Couzo) - Fixed gram name to allow translation by babel. (Issue 776, Thanks Hervé Cauwelier) - Default group should only have orphan units. (Issue 766, Thanks Jules Chéron) - Added custom constructors from_sequence and from_list. (Issue 761, Thanks deniz195) - Add quantity formatting with ndarray. (Issue 559, Thanks Jules Chéron) - Add pint-pandas notebook docs (Issue 754, Thanks andrewgsavage) - Use µ as default abbreviation for micro. (Issue 666, Thanks Eric Prestat) ``` ### 0.9 ``` ---------------- - Add support for registering with matplotlib's unit handling (Issue 317, thanks dopplershift) - Add converters for matplotlib's unit support. (Issue 317, thanks Ryan May) - Fix unwanted side effects in auto dimensionality reduction. (Issue 516, thanks Ben Loer) - Allow dimensionality check for non Quantity arguments. - Make Quantity and UnitContainer objects hashable. (Issue 286, thanks Nevada Sanchez) - Fix unit tests errors with numpy >=1.13. (Issue 577, thanks cpascual) - Avoid error in in-place exponentiation with numpy > 1.11. (Issue 577, thanks cpascual) - fix compatible units in context. (thanks enrico) - Added warning for unsupported ufunc. (Issue 626, thanks kanhua) - Improve IPython pretty printers. (Issue 590, thanks tecki) - Drop Support for Python 2.6, 3.0, 3.1 and 3.2. (Issue 567) - Prepare for deprecation announced in Python 3.7 (Issue 747, thanks Simon Willison) - Added several new units and Systems (Issues 749, 737, ) - Started experimental pandas support (Issue 746 and others. Thanks andrewgsavage, znicholls and others) - wraps and checks now supports kwargs and defaults. (Issue 660, thanks jondoesntgit) ``` ### 0.8.1 ``` ------------------ - Add support for datetime math. (Issue 510, thanks robertd) - Fixed _repr_html_ in Python 2.7. (Issue 512) - Implemented BaseRegistry.auto_reduce_dimensions. (Issue 500, thanks robertd) - Fixed dimension compatibility bug introduced on Registry refactoring (Issue 523, thanks dalito) ``` ### 0.8 ``` ---------------- - Refactored the Registry in multiple classes for better separation of concerns and clarity. - Implemented support for defining multiple units per `define` call (one definition per line). (Issue 462) - In pow and ipow, allow array exponents (with len > 1) when base is dimensionless. (Issue 483) - Wraps now gets the canonical name of the unit when passed as string. (Issue 468) - NumPy exp and log keeps the type (Issue 95) - Implemented a function decorator to ensure that a context is active (with_context) (Issue 465) - Add warning when a System contains an unknown Group. (Issue 472) - Add conda-forge installation snippet. (Issue 485, thanks stadelmanma) - Properly support floor division and modulo. (Issue 474, thanks tecki) - Measurement Correlated variable fix. (Issue 463, thanks tadhgmister) - Implement degree sign handling. (Issue 449, thanks iamthad) - Change `UndefinedUnitError` to inherit from `AttributeError` (Issue 480, thanks jhidding) - Simplified travis for faster testing. - Fixed order units in siunitx formatting. (Issue 441) - Changed Systems lister to return a list instead of frozenset. (Issue 425, thanks GloriaVictis) - Fixed issue with negative values in to_compact() method. (Issue 443, thanks nowox) - Improved defintions. (Issues 448, thanks gdonval) - Improved Parser to support capital "E" on scientific notation. (Issue 390, thanks javenoneal) - Make sure that prefixed units are defined on the registry when unpickling. (Issue 405) - Automatic unit names translation through babel. (Issue 338, thanks alexbodn) - Support pickling Unit objects. (Issue 349) - Add support for wavenumber/kayser in spectroscopy context. (Issue 321, thanks gerritholl) - Improved formatting. (thanks endolith and others) - Add support for inline comments in definitions file. (Issue 366) - Implement Unit.__deepcopy__. (Issue 357, thanks noahl) - Allow changing shape for Quantities with numpy arrays. (Issue 344, thanks tecki) ``` ### 0.7.2 ``` ------------------ - Fixed backward incompatibility problem when parsing dimensionless units. ``` ### 0.7.1 ``` ------------------ - Use NIST as source for most of the unit information. - Added message to assertQuantityEqual. - Added detection of circular dependencies in definitions. ``` ### 0.7 ``` ---------------- - Added Systems and groups. (Issue 215, 315) - Implemented references for wraps decorator. (Issue 195) - Added check decorator to UnitRegistry. (Issue 283, thanks kaidokert) - Added compact conversion. (See 224, thanks Ryan Dwyer) - Added compact formating code. (Issue 240) - New Unit Class. (thanks Matthieu Dartiailh) - Refactor UnitRegistry. (thanks Matthieu Dartiailh) - Move definitions, errors, and converters into their own modules. (thanks Matthieu Dartiailh) - UnitsContainer is now immutable (Issue 202, thanks Matthieu Dartiailh) - New parser and evaluator. (Issue 226, thanks Aaron Coleman) - Added support for Unicode identifiers. - Added m_as as way top retrieve the magnitude in different units. (Issue 227) - Added Short form for magnitude and units. (Issue 234) - Improved deepcopy. (Issue 252, thanks Emilien Kofman) - Improved testing infrastructure. - Improved docs. (thanks Ryan Dwyer, Martin Thoma, Andrea Zonca) - Fixed short names on electron_volt and hartree. - Fixed definitions of scruple and drachm. (Issue 262, thanks takowl) - Fixed troy ounce to 480 'grains'. (thanks elifab) - Added 'quad' as a unit of energy (= 10**15 Btu). (thanks Ed Schofield) - Added "hectare" as a supported unit of area and 'ha' as the symbol for hectare. (thanks Ed Schofield) - Added peak sun hour and Langley. (thanks Ed Schofield) - Added photometric units: lumen & lux. (Issue 230, thanks janpipek) - A fraction magnitude quantity is conserved (Issue 323, thanks emilienkofman) - Improved conversion performance by removing unnecessart try/except. (Issue 251) - Added to_tuple and from_tuple to facilitate serialization. - Fixed support for NumPy 1.10 due to a change in the Default casting rule (Issue 320) - Infrastructure: Added doctesting. - Infrastructure: Better way to specify exclude matrix in travis. ``` ### 0.6 ``` ---------------- - Fix operations with measurments and user defined units. (Issue 204) - Faster conversions through caching and other performance improvements. (Issue 193, thanks MatthieuDartiailh) - Better error messages on Quantity.__setitem__. (Issue 191) - Fixed abbreviation of fluid_ounce. (Issue 187, thanks hsoft) - Defined Angstrom symbol. (Issue 181, thanks JonasOlson) - Removed fetching version from git repo as it triggers XCode installation on OSX. (Issue 178, thanks deanishe) - Improved context documentation. (Issue 176 and 179, thanks rsking84) - Added Chemistry context. (Issue 179, thanks rsking84) - Fix help(UnitRegisty) (Issue 168) - Optimized "get_dimensionality" and "get_base_name". (Issue 166 and 167, thanks jbmohler) - Renamed ureg.parse_units parameter "to_delta" to "as_delta" to make clear. that no conversion happens. Accordingly, the parameter/property "default_to_delta" of UnitRegistry was renamed to "default_as_delta". (Issue 158, thanks dalit) - Fixed problem when adding two uncertainties. (thanks dalito) - Full support for Offset units (e.g. temperature) (Issue 88, 143, 147 and 161, thanks dalito) ``` ### 0.5.2 ``` ------------------ - Changed travis config to use miniconda for faster testing. - Added wheel configuration to setup.cfg. - Ensure resource streams are closed after reading. - Require setuptools. (Issue 169) - Implemented real, imag and T Quantity properties. (Issue 171) - Implemented __int__ and __long__ for Quantity (Issue 170) - Fixed SI prefix error on ureg.convert. (Issue 156, thanks jdreaver) - Fixed parsing of multiparemeter contexts. (Issue 174) ``` ### 0.5.1 ``` ------------------ - Implemented a standard way to change the registry used in unpickling operations. (Issue 148) - Fix bug where conversion would fail due to caching. (Issue 140, thanks jdreaver) - Allow assigning Not a Number to a quantity array. (Issue 127) - Decoupled Quantity in place and not in place unit conversion methods. - Return None in functions that modify quantities in place. - Improved testing infrastructure to check for unwanted warnings. - Added test function at the package level to run all tests. ``` ### 0.5 ``` ---------------- - Improved test suite helper functions. - Print honors default format w/o format(). (Issue 132, thanks mankoff) - Fixed sum() by treating number zero as a special case. (Issue 122, thanks rec) - Improved behaviour in ScaleConverter, OffsetConverter and Quantity.to. (Issue 120) - Reimplemented loading of default definitions to allow Pint in a cx_freeze or similar package. (Issue 118, thanks jbmohler) - Implemented parsing of pretty printed units. (Issue 117, thanks jpgrayson) - Fixed representation of dimensionless quantities. (Issue 112, thanks rec) - Raise error when invalid formatting code is given. (Issue 111, thanks rec) - Default registry to lazy load, raise error on redefinition (Issue 108, thanks rec, aepsil0n) - Added condensed format. (Issue 107, thanks rec) - Added UnitRegistry () operator to parse expression replacing []. (Issue 106, thanks rec) - Optional case insensitive unit parsing. (Issue 105, thanks rec, jeremyfreeman, dbrnz) - Change the Quantity mutability depending on magnitude type. (Issue 104, thanks rec) - Implemented API to list compatible units. (Issue 89) - Implemented cache of key UnitRegistry methods. - Rewrote the Measurement class to use uncertainties. (Issue 24) ``` ### 0.4.2 ``` ------------------ - Python 2.6 support (Issue 96, thanks tiagocoutinho) - Fixed symbol for inch. (Issue 102, thanks cybertoast) - Stop raising AttributeError when wrapping funcs without all of the attributes. (Issue 100, thanks jturner314) - Fixed warning appearing in Py2.x when comparing a Numpy Array with an empty string. (Issue 98, thanks jturner314) - Add links to AUR packages in docs. (Issue 91, thanks jturner314) - Fixed garbage collection related problem. (Issue 92, thanks jturner314) ``` ### 0.4.1 ``` ------------------ - Integer Division with Arrays. (Issue 80, thanks jdreaver) - Improved Documentation. (Issue 83, thanks choloepus) - Removed 'h' alias for hour due to conflict with Planck's constant. (Issue 82, thanks choloepus) - Improved get_base_units for non-multiplicative units. (Issue 85, thanks exxus) - Refactored code for multiplication. (Issue 84, thanks jturner314) - Removed 'R' alias for roentgen as it collides with molar_gas_constant. (Issue 87, thanks rsking84) - Improved naming of temperature units and multiplication of non-multiplicative units. (Issue 86, tahsnk exxus) ``` ### 0.4 ``` ---------------- - Introduced Contexts: relation between incompatible dimensions. (Issue 65) - Fixed get_base_units for non multiplicative units. (Related to issue 66) - Implemented default formatting for quantities. - Changed comparison between Quantities containing NumPy arrays. (Issue 75) - BACKWARDS INCOMPATIBLE CHANGE - Fixes for NumPy 1.8 due to changes in handling binary ops. (Issue 73) ``` ### 0.3.3 ``` ------------------ - ParseHelper can now parse units named like python keywords. (Issue 69) - Fix comparison of quantities. (Issue 74) - Fix Inequality operator. (Issue 70, thanks muggenhor) - Improved travis configuration. (thanks muggenhor) ``` ### 0.3.2 ``` ------------------ - Fix get_dimensionality for non multiplicative units. (Issue 66) - Proper handling of import directive inside a file read using pkg_resources. (Issue 68) ``` ### 0.3.1 ``` ------------------ - fix right division on python 2.7 (Issue 58, thanks natezb) - fix formatting of fractional exponentials between 0 and 1. (Issue 62, thanks jdreaver) - fix installation as egg. (Issue 61) - fix handling of strange values as input of Quantity. (Issue 53) - math operations between quantities of different registries now raise a ValueError. (Issue 52) ``` ### 0.3 ``` ---------------- - support for IPython autocomplete and rich display. (Issues 30 and 31) - support for import directive in definitions file. (Issue 22) - support for wrapping functions to make them pint-aware. (Issue 16) - support for comparing UnitsContainer to string. (Issue 35) - fix error raised while converting from a single unit to one expressed as the relation between many. (Issue 29) - fix error raised when unit symbol is missing. (Issue 41) - fix error raised when magnitude is Decimal. (Issue 46, thanks danielsokolowski) - support for non-installed pint. (Issue 42, thanks danielsokolowski) - support for application of numpy function on non-ndarray magnitudes. (Issue 44) - support for math operations on dimensionless Quantities (written with units). (Issue 45) - fix obtaining dimensionless quantity from string. (Issue 50) - fix adding and comparing numbers to a dimensionless quantity (written with units). (Issue 54) - Support for iter in Quantity. (Issue 55, thanks natezb) ``` ### 0.2.1 ``` ------------------ - fix error raised while converting from a single unit to one expressed as the relation between many. (Issue 29) ``` ### 0.2 ``` ---------------- - support for Measurement (Quantity +/- error). - implemented buckingham pi theorem for dimensional analysis. - support for temperature units and temperature difference units. - parser can infers if the user mean temperature or temperature difference. - support for derived dimensions (e.g. [speed] = [length] / [time]). - refactored the code into multiple files. - refactored code to isolate definitions and converters. - refactored formatter out of UnitParser class. - added tox and travis config files for CI. - comprehensive NumPy testing including almost all ufuncs. - full NumPy support (features is not longer experimental). - fixed bug preventing from having independent registries. (Issue 10, thanks bwanders) - forces real division as default for Quantities. (Issue 7, thanks dbrnz) - improved default unit definition file. (Issue 13, thanks r-barnes) - smarter parser supporting spaces as multiplications and other nice features. (Issue 13, thanks r-barnes) - moved testsuite inside package. - short forms of binary prefixes, more units and fix to less than comparison. (Issue 20, thanks muggenhor) - pint is now zip-safe (Issue 23, thanks muggenhor) ``` ### 0.1.3 ``` -------------------------- - abbreviated quantity string formating. - complete Python 2.7 compatibility. - implemented pickle support for Quantities objects. - extended NumPy support. - various bugfixes. ``` ### 0.1.2 ``` -------------------------- - experimenal NumPy support. - included default unit definitions file. (Issue 1, thanks fish2000) - better testing. - various bugfixes. - fixed some units definitions. (Issue 4, thanks craigholm) ``` ### 0.1.1 ``` -------------------------- - better packaging and installation. ``` ### 0.1 ``` -------------------------- - first public release. ```
Links - PyPI: https://pypi.org/project/pint - Changelog: https://pyup.io/changelogs/pint/ - Repo: https://github.com/hgrecco/pint