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36 Provide version and release information.
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.
47 __version__ = "0.1.0-dev3"
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@
55 from gmxapi.exceptions import FeatureNotAvailableError
61 # Note: this is not automatically updated. See RELEASE.txt and https://github.com/kassonlab/gmxapi/issues/152
64 # Features added since the initial gmxapi prototype, targeted for version 0.1.
65 _named_features_0_0 = ['fr1', 'fr3']
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.
77 # Features consisting of 'fr' and a numeric suffix are the functional requirements
78 # described in roadmap.rst, as described at https://redmine.gromacs.org/issues/2893
80 # Bugs and bug fixes may be indicated with names consisting of tracked issue URLs.
83 def api_is_at_least(major_version, minor_version=0, patch_version=0):
84 """Allow client to check whether installed module supports the requested API level.
87 major_version (int): gmxapi major version number.
88 minor_version (int): optional gmxapi minor version number (default: 0).
89 patch_version (int): optional gmxapi patch level number (default: 0).
92 True if installed gmx package is greater than or equal to the input level
94 Note that if gmxapi.version.release is False, the package is not guaranteed to correctly or
95 fully support the reported API level.
97 if not isinstance(major_version, int) or not isinstance(minor_version, int) or not isinstance(patch_version, int):
98 raise TypeError('Version levels must be provided as integers.')
99 if major > major_version:
101 elif major == major_version and minor >= minor_version:
103 elif major == major_version and minor == minor_version and patch >= patch_version:
109 def has_feature(name='', enable_exception=False):
110 """Query whether a named feature is available in the installed package.
112 Between updates to the API specification, new features or experimental aspects
113 may be introduced into the package and need to be detectable. This function
114 is intended to facilitate code testing and resolving differences between
115 development branches. Users should refer to the documentation for the package
116 modules and API level.
118 The primary use case is, in conjunction with api_is_at_least(), to allow
119 client code to robustly identify expected behavior and API support through
120 conditional execution and branching. Note that behavior is strongly
121 specified by the API major version number. Features that have become part of
122 the specification and bug-fixes referring to previous major versions should
123 not be checked with *has_feature()*. Using *has_feature()* with old feature
124 names will produce a DeprecationWarning for at least one major version, and
125 client code should be updated to avoid logic errors in future versions.
127 For convenience, setting *enable_exception=True* causes the function to
128 instead raise a gmxapi.exceptions.FeatureNotAvailableError for unrecognized feature names.
129 This allows extension code to cleanly produce a gmxapi exception instead of
130 first performing a boolean check. Also, some code may be unexecutable for
131 more than one reason, and sometimes it is cleaner to catch all
132 gmxapi.exceptions.Error exceptions for a code block, rather than to
133 construct complex conditionals.
136 True if named feature is recognized by the installed package, else False.
139 gmxapi.exceptions.FeatureNotAvailableError if `enable_exception == True` and feature is not found.
142 # First, issue a warning if the feature name is subject to removal because
143 # of the history of the API specification.
144 if api_is_at_least(0, 2):
145 # For sufficiently advanced API versions, we want to warn that old
146 # feature checks lose meaning and should no longer be checked.
147 # We provide a suggestion with the API version that absorbed their
149 if name in _named_features_0_0:
151 'Old feature name. Use `api_is_at_least(0, 1)` instead of `has_feature({})`.'.format(name),
152 category=DeprecationWarning
155 # Check whether the feature is listed in the API specification amendments.
156 if name in _named_features_0_0 + _named_features_0_1:
160 raise FeatureNotAvailableError('Feature {} not available.'.format(str(name)))