python_packaging/src/gmxapi/version.py

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  34
  35 """
  36 Provide version and release information.
  37
  38 Attributes:
  39     major (int): gmxapi major version number.
  40     minor (int): gmxapi minor version number.
  41     patch (int): gmxapi patch level number.
  42     release (bool): True if imported gmx module is an officially tagged release, else False.
  43
  44 """
  45 import warnings
  46
  47 __version__ = "0.1.0"
  48
  49 # TODO: (pending infrastructure and further discussion) Configure with CMake.
  50 # __version__ = "@PROJECT_VERSION@"
  51 # major = @PROJECT_VERSION_MAJOR@
  52 # minor = @PROJECT_VERSION_MINOR@
  53 # patch = @PROJECT_VERSION_PATCH@
  54
  55 from gmxapi.exceptions import FeatureNotAvailableError
  56
  57 major = 0
  58 minor = 1
  59 patch = 0
  60
  61 # Note: this is not automatically updated. See RELEASE.txt and https://github.com/kassonlab/gmxapi/issues/152
  62 release = True
  63
  64 # Features added since the initial gmxapi prototype, targeted for version 0.1.
  65 _named_features_0_0 = ['fr1', 'fr3', 'fr7', 'fr15']
  66 # Features named since the finalization of the 0.1 specification with GROMACS 2020.
  67 _named_features_0_1 = []
  68 # Named features describe functionality or behavior introduced since the last
  69 # major release, and should be described in gmxapi documentation or issue
  70 # tracking system. Note that, as features become part of the specification,
  71 # conditionals depending on them should be phased out of the package source. At
  72 # major releases, the named feature list should be reset to empty. Optionally,
  73 # we could raise a DeprecationWarning for calls to has_feature() for features
  74 # that have become part of the specification, at least for a few minor release or
  75 # a few years, to avoid introducing errors to client code.
  76 #
  77 # Bugs and bug fixes may be indicated with names consisting of tracked issue URLs.
  78 #
  79 # Features consisting of 'fr' and a numeric suffix are the functional requirements
  80 # described in roadmap.rst, as described at https://redmine.gromacs.org/issues/2893
  81 #
  82 # fr1: wrap importable Python code.
  83 # fr2: output proxy establishes execution dependency (superseded by fr3)
  84 # fr3: output proxy can be used as input
  85 # fr4: dimensionality and typing of named data causes generation of correct work topologies
  86 # fr5: explicit many-to-one or many-to-many data flow
  87 # fr7: Python bindings for launching simulations
  88 # fr8: gmx.mdrun understands ensemble work
  89 # fr9: MD plugins
  90 # fr10: fused operations for use in looping constructs
  91 # fr11: Python access to TPR file contents
  92 # fr12: Simulation checkpoint handling
  93 # fr13: ``run`` module function simplifies user experience
  94 # fr14: Easy access to GROMACS run time parameters
  95 # fr15: Simulation input modification
  96 # fr16: Create simulation input from simulation output
  97 # fr17: Prepare simulation input from multiple sources
  98 # fr18: GROMACS CLI tools receive improved Python-level support over generic commandline_operations
  99 # fr19: GROMACS CLI tools receive improved C++-level support over generic commandline_operations
 100 # fr20: Python bindings use C++ API for expressing user interface
 101 # fr21 User insulated from filesystem paths
 102 # fr22 MPI-based ensemble management from Python
 103 # fr23 Ensemble simulations can themselves use MPI
 104
 105
 106 def api_is_at_least(major_version, minor_version=0, patch_version=0):
 107     """Allow client to check whether installed module supports the requested API level.
 108
 109     Arguments:
 110         major_version (int): gmxapi major version number.
 111         minor_version (int): optional gmxapi minor version number (default: 0).
 112         patch_version (int): optional gmxapi patch level number (default: 0).
 113
 114     Returns:
 115         True if installed gmx package is greater than or equal to the input level
 116
 117     Note that if gmxapi.version.release is False, the package is not guaranteed to correctly or
 118     fully support the reported API level.
 119     """
 120     if not isinstance(major_version, int) or not isinstance(minor_version, int) or not isinstance(patch_version, int):
 121         raise TypeError('Version levels must be provided as integers.')
 122     if major > major_version:
 123         return True
 124     elif major == major_version and minor >= minor_version:
 125         return True
 126     elif major == major_version and minor == minor_version and patch >= patch_version:
 127         return True
 128     else:
 129         return False
 130
 131
 132 def has_feature(name='', enable_exception=False):
 133     """Query whether a named feature is available in the installed package.
 134
 135     Between updates to the API specification, new features or experimental aspects
 136     may be introduced into the package and need to be detectable. This function
 137     is intended to facilitate code testing and resolving differences between
 138     development branches. Users should refer to the documentation for the package
 139     modules and API level.
 140
 141     The primary use case is, in conjunction with api_is_at_least(), to allow
 142     client code to robustly identify expected behavior and API support through
 143     conditional execution and branching. Note that behavior is strongly
 144     specified by the API major version number. Features that have become part of
 145     the specification and bug-fixes referring to previous major versions should
 146     not be checked with *has_feature()*. Using *has_feature()* with old feature
 147     names will produce a DeprecationWarning for at least one major version, and
 148     client code should be updated to avoid logic errors in future versions.
 149
 150     For convenience, setting *enable_exception=True* causes the function to
 151     instead raise a gmxapi.exceptions.FeatureNotAvailableError for unrecognized feature names.
 152     This allows extension code to cleanly produce a gmxapi exception instead of
 153     first performing a boolean check. Also, some code may be unexecutable for
 154     more than one reason, and sometimes it is cleaner to catch all
 155     gmxapi.exceptions.Error exceptions for a code block, rather than to
 156     construct complex conditionals.
 157
 158     Returns:
 159         True if named feature is recognized by the installed package, else False.
 160
 161     Raises:
 162         gmxapi.exceptions.FeatureNotAvailableError if `enable_exception == True` and feature is not found.
 163
 164     """
 165     # First, issue a warning if the feature name is subject to removal because
 166     # of the history of the API specification.
 167     if api_is_at_least(0, 2):
 168         # For sufficiently advanced API versions, we want to warn that old
 169         # feature checks lose meaning and should no longer be checked.
 170         # We provide a suggestion with the API version that absorbed their
 171         # specification.
 172         if name in _named_features_0_0:
 173             warnings.warn(
 174                 'Old feature name. Use `api_is_at_least(0, 1)` instead of `has_feature({})`.'.format(name),
 175                 category=DeprecationWarning
 176             )
 177
 178     # Check whether the feature is listed in the API specification amendments.
 179     if name in _named_features_0_0 + _named_features_0_1:
 180         return True
 181     else:
 182         if enable_exception:
 183             raise FeatureNotAvailableError('Feature {} not available.'.format(str(name)))
 184         return False