From 096d4c558e2a5fdedcbd5bf46eb6267649aca723 Mon Sep 17 00:00:00 2001 From: James Graham <j.graham@soton.ac.uk> Date: Wed, 25 Nov 2020 19:16:21 +0000 Subject: [PATCH] refactor: remove progress bar from Boltzmann inv This step is so quick that there's no point having a progress bar --- poetry.lock | 512 +++++++++++++++++++------------------------ pycgtool/__main__.py | 5 +- pycgtool/bondset.py | 15 +- pyproject.toml | 1 - 4 files changed, 235 insertions(+), 298 deletions(-) diff --git a/poetry.lock b/poetry.lock index b3f326c..ce586f3 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,182 +1,173 @@ [[package]] -category = "main" -description = "A configurable sidebar-enabled Sphinx theme" name = "alabaster" +version = "0.7.12" +description = "A configurable sidebar-enabled Sphinx theme" +category = "main" optional = true python-versions = "*" -version = "0.7.12" [[package]] -category = "main" -description = "Read/rewrite/write Python ASTs" name = "astor" +version = "0.8.1" +description = "Read/rewrite/write Python ASTs" +category = "main" optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" -version = "0.8.1" [[package]] -category = "main" -description = "An abstract syntax tree for Python with inference support." name = "astroid" +version = "2.4.1" +description = "An abstract syntax tree for Python with inference support." +category = "main" optional = false python-versions = ">=3.5" -version = "2.4.1" [package.dependencies] lazy-object-proxy = ">=1.4.0,<1.5.0" six = ">=1.12,<2.0" +typed-ast = {version = ">=1.4.0,<1.5", markers = "implementation_name == \"cpython\" and python_version < \"3.8\""} wrapt = ">=1.11,<2.0" -[package.dependencies.typed-ast] -python = "<3.8" -version = ">=1.4.0,<1.5" - [[package]] -category = "dev" -description = "Atomic file writes." -marker = "sys_platform == \"win32\"" name = "atomicwrites" +version = "1.4.0" +description = "Atomic file writes." +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.4.0" [[package]] -category = "dev" -description = "Classes Without Boilerplate" name = "attrs" +version = "20.2.0" +description = "Classes Without Boilerplate" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "20.2.0" [package.extras] -dev = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] +dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] docs = ["sphinx", "sphinx-rtd-theme", "zope.interface"] -tests = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] -tests_no_zope = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"] +tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] +tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"] [[package]] -category = "main" -description = "Internationalization utilities" name = "babel" +version = "2.8.0" +description = "Internationalization utilities" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.8.0" [package.dependencies] pytz = ">=2015.7" [[package]] -category = "main" -description = "Python package for providing Mozilla's CA Bundle." name = "certifi" +version = "2020.6.20" +description = "Python package for providing Mozilla's CA Bundle." +category = "main" optional = true python-versions = "*" -version = "2020.6.20" [[package]] -category = "main" -description = "Universal encoding detector for Python 2 and 3" name = "chardet" +version = "3.0.4" +description = "Universal encoding detector for Python 2 and 3" +category = "main" optional = true python-versions = "*" -version = "3.0.4" [[package]] -category = "main" -description = "Cross-platform colored terminal text." -marker = "sys_platform == \"win32\"" name = "colorama" +version = "0.4.3" +description = "Cross-platform colored terminal text." +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "0.4.3" [[package]] -category = "dev" -description = "Code coverage measurement for Python" name = "coverage" +version = "5.3" +description = "Code coverage measurement for Python" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" -version = "5.3" [package.extras] toml = ["toml"] [[package]] -category = "main" -description = "The Cython compiler for writing C extensions for the Python language." name = "cython" +version = "0.29.21" +description = "The Cython compiler for writing C extensions for the Python language." +category = "main" optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" -version = "0.29.21" [[package]] -category = "main" -description = "Docutils -- Python Documentation Utilities" name = "docutils" +version = "0.16" +description = "Docutils -- Python Documentation Utilities" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "0.16" [[package]] -category = "dev" -description = "Dodgy: Searches for dodgy looking lines in Python code" name = "dodgy" +version = "0.2.1" +description = "Dodgy: Searches for dodgy looking lines in Python code" +category = "dev" optional = false python-versions = "*" -version = "0.2.1" [[package]] -category = "dev" -description = "the modular source code checker: pep8 pyflakes and co" name = "flake8" +version = "3.8.3" +description = "the modular source code checker: pep8 pyflakes and co" +category = "dev" optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" -version = "3.8.3" [package.dependencies] +importlib-metadata = {version = "*", markers = "python_version < \"3.8\""} mccabe = ">=0.6.0,<0.7.0" pycodestyle = ">=2.6.0a1,<2.7.0" pyflakes = ">=2.2.0,<2.3.0" -[package.dependencies.importlib-metadata] -python = "<3.8" -version = "*" - [[package]] -category = "dev" -description = "Polyfill package for Flake8 plugins" name = "flake8-polyfill" +version = "1.0.2" +description = "Polyfill package for Flake8 plugins" +category = "dev" optional = false python-versions = "*" -version = "1.0.2" [package.dependencies] flake8 = "*" [[package]] -category = "main" -description = "Internationalized Domain Names in Applications (IDNA)" name = "idna" +version = "2.10" +description = "Internationalized Domain Names in Applications (IDNA)" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.10" [[package]] -category = "main" -description = "Getting image size from png/jpeg/jpeg2000/gif file" name = "imagesize" +version = "1.2.0" +description = "Getting image size from png/jpeg/jpeg2000/gif file" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.2.0" [[package]] -category = "dev" -description = "Read metadata from Python packages" -marker = "python_version < \"3.8\"" name = "importlib-metadata" +version = "1.7.0" +description = "Read metadata from Python packages" +category = "dev" optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7" -version = "1.7.0" [package.dependencies] zipp = ">=0.5" @@ -186,20 +177,20 @@ docs = ["sphinx", "rst.linker"] testing = ["packaging", "pep517", "importlib-resources (>=1.3)"] [[package]] -category = "dev" -description = "iniconfig: brain-dead simple config-ini parsing" name = "iniconfig" +version = "1.0.1" +description = "iniconfig: brain-dead simple config-ini parsing" +category = "dev" optional = false python-versions = "*" -version = "1.0.1" [[package]] -category = "dev" -description = "A Python utility / library to sort Python imports." name = "isort" +version = "4.3.21" +description = "A Python utility / library to sort Python imports." +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "4.3.21" [package.extras] pipfile = ["pipreqs", "requirementslib"] @@ -208,12 +199,12 @@ requirements = ["pipreqs", "pip-api"] xdg_home = ["appdirs (>=1.4.0)"] [[package]] -category = "main" -description = "A very fast and expressive template engine." name = "jinja2" +version = "2.11.2" +description = "A very fast and expressive template engine." +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "2.11.2" [package.dependencies] MarkupSafe = ">=0.23" @@ -222,36 +213,36 @@ MarkupSafe = ">=0.23" i18n = ["Babel (>=0.8)"] [[package]] -category = "main" -description = "A fast and thorough lazy object proxy." name = "lazy-object-proxy" +version = "1.4.3" +description = "A fast and thorough lazy object proxy." +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.4.3" [[package]] -category = "main" -description = "Safely add untrusted strings to HTML/XML markup." name = "markupsafe" +version = "1.1.1" +description = "Safely add untrusted strings to HTML/XML markup." +category = "main" optional = true python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" -version = "1.1.1" [[package]] -category = "dev" -description = "McCabe checker, plugin for flake8" name = "mccabe" +version = "0.6.1" +description = "McCabe checker, plugin for flake8" +category = "dev" optional = false python-versions = "*" -version = "0.6.1" [[package]] -category = "main" -description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" name = "mdtraj" +version = "1.9.4" +description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" +category = "main" optional = false python-versions = "*" -version = "1.9.4" [package.dependencies] astor = "*" @@ -260,67 +251,65 @@ pyparsing = "*" scipy = "*" [[package]] -category = "dev" -description = "More routines for operating on iterables, beyond itertools" name = "more-itertools" +version = "8.5.0" +description = "More routines for operating on iterables, beyond itertools" +category = "dev" optional = false python-versions = ">=3.5" -version = "8.5.0" [[package]] -category = "main" -description = "NumPy is the fundamental package for array computing with Python." name = "numpy" +version = "1.19.2" +description = "NumPy is the fundamental package for array computing with Python." +category = "main" optional = false python-versions = ">=3.6" -version = "1.19.2" [[package]] -category = "main" -description = "Core utilities for Python packages" name = "packaging" +version = "20.4" +description = "Core utilities for Python packages" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "20.4" [package.dependencies] pyparsing = ">=2.0.2" six = "*" [[package]] -category = "dev" -description = "Check PEP-8 naming conventions, plugin for flake8" name = "pep8-naming" +version = "0.10.0" +description = "Check PEP-8 naming conventions, plugin for flake8" +category = "dev" optional = false python-versions = "*" -version = "0.10.0" [package.dependencies] flake8-polyfill = ">=1.0.2,<2" [[package]] -category = "dev" -description = "plugin and hook calling mechanisms for python" name = "pluggy" +version = "0.13.1" +description = "plugin and hook calling mechanisms for python" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "0.13.1" [package.dependencies] -[package.dependencies.importlib-metadata] -python = "<3.8" -version = ">=0.12" +importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} [package.extras] dev = ["pre-commit", "tox"] [[package]] -category = "dev" -description = "Prospector: python static analysis tool" name = "prospector" +version = "1.3.0" +description = "Prospector: python static analysis tool" +category = "dev" optional = false python-versions = "*" -version = "1.3.0" [package.dependencies] astroid = "2.4.1" @@ -348,70 +337,70 @@ with_pyroma = ["pyroma (>=2.4)"] with_vulture = ["vulture (>=1.5)"] [[package]] -category = "dev" -description = "library with cross-python path, ini-parsing, io, code, log facilities" name = "py" +version = "1.9.0" +description = "library with cross-python path, ini-parsing, io, code, log facilities" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.9.0" [[package]] -category = "dev" -description = "Python style guide checker" name = "pycodestyle" +version = "2.6.0" +description = "Python style guide checker" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.6.0" [[package]] -category = "dev" -description = "Python docstring style checker" name = "pydocstyle" +version = "5.1.1" +description = "Python docstring style checker" +category = "dev" optional = false python-versions = ">=3.5" -version = "5.1.1" [package.dependencies] snowballstemmer = "*" [[package]] -category = "dev" -description = "passive checker of Python programs" name = "pyflakes" +version = "2.2.0" +description = "passive checker of Python programs" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.2.0" [[package]] -category = "main" -description = "Pygments is a syntax highlighting package written in Python." name = "pygments" +version = "2.7.1" +description = "Pygments is a syntax highlighting package written in Python." +category = "main" optional = true python-versions = ">=3.5" -version = "2.7.1" [[package]] -category = "dev" -description = "python code static checker" name = "pylint" +version = "2.5.2" +description = "python code static checker" +category = "dev" optional = false python-versions = ">=3.5.*" -version = "2.5.2" [package.dependencies] astroid = ">=2.4.0,<=2.5" -colorama = "*" +colorama = {version = "*", markers = "sys_platform == \"win32\""} isort = ">=4.2.5,<5" mccabe = ">=0.6,<0.7" toml = ">=0.7.1" [[package]] -category = "dev" -description = "pylint-celery is a Pylint plugin to aid Pylint in recognising and understandingerrors caused when using the Celery library" name = "pylint-celery" +version = "0.3" +description = "pylint-celery is a Pylint plugin to aid Pylint in recognising and understandingerrors caused when using the Celery library" +category = "dev" optional = false python-versions = "*" -version = "0.3" [package.dependencies] astroid = ">=1.0" @@ -419,12 +408,12 @@ pylint = ">=1.0" pylint-plugin-utils = ">=0.2.1" [[package]] -category = "dev" -description = "A Pylint plugin to help Pylint understand the Django web framework" name = "pylint-django" +version = "2.0.15" +description = "A Pylint plugin to help Pylint understand the Django web framework" +category = "dev" optional = false python-versions = "*" -version = "2.0.15" [package.dependencies] pylint = ">=2.0" @@ -435,47 +424,48 @@ for_tests = ["coverage", "django-tables2", "factory-boy", "pytest"] with_django = ["django"] [[package]] -category = "dev" -description = "pylint-flask is a Pylint plugin to aid Pylint in recognizing and understanding errors caused when using Flask" name = "pylint-flask" +version = "0.6" +description = "pylint-flask is a Pylint plugin to aid Pylint in recognizing and understanding errors caused when using Flask" +category = "dev" optional = false python-versions = "*" -version = "0.6" [package.dependencies] pylint-plugin-utils = ">=0.2.1" [[package]] -category = "dev" -description = "Utilities and helpers for writing Pylint plugins" name = "pylint-plugin-utils" +version = "0.6" +description = "Utilities and helpers for writing Pylint plugins" +category = "dev" optional = false python-versions = "*" -version = "0.6" [package.dependencies] pylint = ">=1.7" [[package]] -category = "main" -description = "Python parsing module" name = "pyparsing" +version = "2.4.7" +description = "Python parsing module" +category = "main" optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" -version = "2.4.7" [[package]] -category = "dev" -description = "pytest: simple powerful testing with Python" name = "pytest" +version = "6.0.2" +description = "pytest: simple powerful testing with Python" +category = "dev" optional = false python-versions = ">=3.5" -version = "6.0.2" [package.dependencies] -atomicwrites = ">=1.0" +atomicwrites = {version = ">=1.0", markers = "sys_platform == \"win32\""} attrs = ">=17.4.0" -colorama = "*" +colorama = {version = "*", markers = "sys_platform == \"win32\""} +importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} iniconfig = "*" more-itertools = ">=4.0.0" packaging = "*" @@ -483,52 +473,48 @@ pluggy = ">=0.12,<1.0" py = ">=1.8.2" toml = "*" -[package.dependencies.importlib-metadata] -python = "<3.8" -version = ">=0.12" - [package.extras] -checkqa_mypy = ["mypy (0.780)"] +checkqa_mypy = ["mypy (==0.780)"] testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xmlschema"] [[package]] -category = "dev" -description = "Pytest plugin for measuring coverage." name = "pytest-cov" +version = "2.10.1" +description = "Pytest plugin for measuring coverage." +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "2.10.1" [package.dependencies] coverage = ">=4.4" pytest = ">=4.6" [package.extras] -testing = ["fields", "hunter", "process-tests (2.0.2)", "six", "pytest-xdist", "virtualenv"] +testing = ["fields", "hunter", "process-tests (==2.0.2)", "six", "pytest-xdist", "virtualenv"] [[package]] -category = "main" -description = "World timezone definitions, modern and historical" name = "pytz" +version = "2020.1" +description = "World timezone definitions, modern and historical" +category = "main" optional = true python-versions = "*" -version = "2020.1" [[package]] -category = "main" -description = "YAML parser and emitter for Python" name = "pyyaml" +version = "5.3.1" +description = "YAML parser and emitter for Python" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "5.3.1" [[package]] -category = "main" -description = "Python HTTP for Humans." name = "requests" +version = "2.24.0" +description = "Python HTTP for Humans." +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "2.24.0" [package.dependencies] certifi = ">=2017.4.17" @@ -538,87 +524,86 @@ urllib3 = ">=1.21.1,<1.25.0 || >1.25.0,<1.25.1 || >1.25.1,<1.26" [package.extras] security = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)"] -socks = ["PySocks (>=1.5.6,<1.5.7 || >1.5.7)", "win-inet-pton"] +socks = ["PySocks (>=1.5.6,!=1.5.7)", "win-inet-pton"] [[package]] -category = "dev" -description = "Python tool to find and list requirements of a Python project" name = "requirements-detector" +version = "0.7" +description = "Python tool to find and list requirements of a Python project" +category = "dev" optional = false python-versions = "*" -version = "0.7" [package.dependencies] astroid = ">=1.4" [[package]] -category = "dev" -description = "Checks syntax of reStructuredText and code blocks nested within it" name = "rstcheck" +version = "3.3.1" +description = "Checks syntax of reStructuredText and code blocks nested within it" +category = "dev" optional = false python-versions = "*" -version = "3.3.1" [package.dependencies] docutils = ">=0.7" [[package]] -category = "main" -description = "SciPy: Scientific Library for Python" name = "scipy" +version = "1.5.2" +description = "SciPy: Scientific Library for Python" +category = "main" optional = false python-versions = ">=3.6" -version = "1.5.2" [package.dependencies] numpy = ">=1.14.5" [[package]] -category = "dev" -description = "A module for retrieving program settings from various sources in a consistant method." name = "setoptconf" +version = "0.2.0" +description = "A module for retrieving program settings from various sources in a consistant method." +category = "dev" optional = false python-versions = "*" -version = "0.2.0" [package.extras] YAML = ["pyyaml"] [[package]] -category = "main" -description = "Python 2 and 3 compatibility utilities" name = "six" +version = "1.15.0" +description = "Python 2 and 3 compatibility utilities" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*" -version = "1.15.0" [[package]] -category = "main" -description = "This package provides 26 stemmers for 25 languages generated from Snowball algorithms." name = "snowballstemmer" +version = "2.0.0" +description = "This package provides 26 stemmers for 25 languages generated from Snowball algorithms." +category = "main" optional = false python-versions = "*" -version = "2.0.0" [[package]] -category = "main" -description = "Python documentation generator" name = "sphinx" +version = "3.2.1" +description = "Python documentation generator" +category = "main" optional = true python-versions = ">=3.5" -version = "3.2.1" [package.dependencies] -Jinja2 = ">=2.3" -Pygments = ">=2.0" alabaster = ">=0.7,<0.8" babel = ">=1.3" -colorama = ">=0.3.5" +colorama = {version = ">=0.3.5", markers = "sys_platform == \"win32\""} docutils = ">=0.12" imagesize = "*" +Jinja2 = ">=2.3" packaging = "*" +Pygments = ">=2.0" requests = ">=2.5.0" -setuptools = "*" snowballstemmer = ">=1.1" sphinxcontrib-applehelp = "*" sphinxcontrib-devhelp = "*" @@ -633,34 +618,31 @@ lint = ["flake8 (>=3.5.0)", "flake8-import-order", "mypy (>=0.780)", "docutils-s test = ["pytest", "pytest-cov", "html5lib", "typed-ast", "cython"] [[package]] -category = "main" -description = "Sphinx API documentation generator" name = "sphinx-autoapi" +version = "1.5.0" +description = "Sphinx API documentation generator" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" -version = "1.5.0" [package.dependencies] +astroid = {version = "*", markers = "python_version >= \"3\""} Jinja2 = "*" PyYAML = "*" sphinx = ">=1.6" unidecode = "*" -[package.dependencies.astroid] -python = ">=3" -version = "*" - [package.extras] dotnet = ["sphinxcontrib-dotnetdomain"] go = ["sphinxcontrib-golangdomain"] [[package]] -category = "main" -description = "Read the Docs theme for Sphinx" name = "sphinx-rtd-theme" +version = "0.5.0" +description = "Read the Docs theme for Sphinx" +category = "main" optional = true python-versions = "*" -version = "0.5.0" [package.dependencies] sphinx = "*" @@ -669,184 +651,160 @@ sphinx = "*" dev = ["transifex-client", "sphinxcontrib-httpdomain", "bump2version"] [[package]] -category = "main" -description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books" name = "sphinxcontrib-applehelp" +version = "1.0.2" +description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books" +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.2" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "main" -description = "sphinxcontrib-devhelp is a sphinx extension which outputs Devhelp document." name = "sphinxcontrib-devhelp" +version = "1.0.2" +description = "sphinxcontrib-devhelp is a sphinx extension which outputs Devhelp document." +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.2" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "main" -description = "sphinxcontrib-htmlhelp is a sphinx extension which renders HTML help files" name = "sphinxcontrib-htmlhelp" +version = "1.0.3" +description = "sphinxcontrib-htmlhelp is a sphinx extension which renders HTML help files" +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.3" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest", "html5lib"] [[package]] -category = "main" -description = "A sphinx extension which renders display math in HTML via JavaScript" name = "sphinxcontrib-jsmath" +version = "1.0.1" +description = "A sphinx extension which renders display math in HTML via JavaScript" +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.1" [package.extras] test = ["pytest", "flake8", "mypy"] [[package]] -category = "main" -description = "sphinxcontrib-qthelp is a sphinx extension which outputs QtHelp document." name = "sphinxcontrib-qthelp" +version = "1.0.3" +description = "sphinxcontrib-qthelp is a sphinx extension which outputs QtHelp document." +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.3" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "main" -description = "sphinxcontrib-serializinghtml is a sphinx extension which outputs \"serialized\" HTML files (json and pickle)." name = "sphinxcontrib-serializinghtml" +version = "1.1.4" +description = "sphinxcontrib-serializinghtml is a sphinx extension which outputs \"serialized\" HTML files (json and pickle)." +category = "main" optional = true python-versions = ">=3.5" -version = "1.1.4" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "dev" -description = "Python Library for Tom's Obvious, Minimal Language" name = "toml" -optional = false -python-versions = "*" version = "0.10.1" - -[[package]] -category = "main" -description = "Fast, Extensible Progress Meter" -name = "tqdm" +description = "Python Library for Tom's Obvious, Minimal Language" +category = "dev" optional = false -python-versions = ">=2.6, !=3.0.*, !=3.1.*" -version = "4.49.0" - -[package.extras] -dev = ["py-make (>=0.1.0)", "twine", "argopt", "pydoc-markdown"] +python-versions = "*" [[package]] -category = "main" -description = "a fork of Python 2 and 3 ast modules with type comment support" -marker = "implementation_name == \"cpython\" and python_version < \"3.8\" or implementation_name == \"cpython\" and python_version < \"3.8\" and python_version >= \"3\"" name = "typed-ast" +version = "1.4.1" +description = "a fork of Python 2 and 3 ast modules with type comment support" +category = "main" optional = false python-versions = "*" -version = "1.4.1" [[package]] -category = "main" -description = "ASCII transliterations of Unicode text" name = "unidecode" +version = "1.1.1" +description = "ASCII transliterations of Unicode text" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.1.1" [[package]] -category = "main" -description = "HTTP library with thread-safe connection pooling, file post, and more." name = "urllib3" +version = "1.25.10" +description = "HTTP library with thread-safe connection pooling, file post, and more." +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" -version = "1.25.10" [package.extras] brotli = ["brotlipy (>=0.6.0)"] secure = ["certifi", "cryptography (>=1.3.4)", "idna (>=2.0.0)", "pyOpenSSL (>=0.14)", "ipaddress"] -socks = ["PySocks (>=1.5.6,<1.5.7 || >1.5.7,<2.0)"] +socks = ["PySocks (>=1.5.6,!=1.5.7,<2.0)"] [[package]] -category = "dev" -description = "Find dead code" name = "vulture" +version = "2.1" +description = "Find dead code" +category = "dev" optional = false python-versions = ">=3.6" -version = "2.1" [package.dependencies] toml = "*" [[package]] -category = "main" -description = "A built-package format for Python" -name = "wheel" -optional = false -python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7" -version = "0.35.1" - -[package.extras] -test = ["pytest (>=3.0.0)", "pytest-cov"] - -[[package]] -category = "main" -description = "Module for decorators, wrappers and monkey patching." name = "wrapt" +version = "1.12.1" +description = "Module for decorators, wrappers and monkey patching." +category = "main" optional = false python-versions = "*" -version = "1.12.1" [[package]] -category = "dev" -description = "A formatter for Python code." name = "yapf" +version = "0.30.0" +description = "A formatter for Python code." +category = "dev" optional = false python-versions = "*" -version = "0.30.0" [[package]] -category = "dev" -description = "Backport of pathlib-compatible object wrapper for zip files" -marker = "python_version < \"3.8\"" name = "zipp" +version = "3.2.0" +description = "Backport of pathlib-compatible object wrapper for zip files" +category = "dev" optional = false python-versions = ">=3.6" -version = "3.2.0" [package.extras] docs = ["sphinx", "jaraco.packaging (>=3.2)", "rst.linker (>=1.9)"] -testing = ["pytest (>=3.5,<3.7.3 || >3.7.3)", 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= "sha256:99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f"}, -] wrapt = [ {file = "wrapt-1.12.1.tar.gz", hash = "sha256:b62ffa81fb85f4332a4f609cab4ac40709470da05643a082ec1eb88e6d9b97d7"}, ] diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 11dde8a..0e3e138 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -46,7 +46,7 @@ def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], # Only perform Boltzmann Inversion if we have a mapping and a trajectory. # Otherwise we get infinite force constants. logger.info("Beginning Boltzmann Inversion") - bonds.boltzmann_invert(progress=(not config.quiet)) + bonds.boltzmann_invert() if config.output_forcefield: logger.info("Creating GROMACS forcefield directory") @@ -186,9 +186,6 @@ def parse_arguments(arg_list): # Run options run_options = parser.add_argument_group("run options") - run_options.add_argument('--quiet', default=False, action='store_true', - help="Hide progress bars") - run_options.add_argument('--profile', default=False, action='store_true', help="Profile performance") # yapf: enable diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index e3649f9..f8c086d 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -12,7 +12,6 @@ import typing import numpy as np import mdtraj -import tqdm from .mapping import VirtualMap from .functionalforms import get_functional_forms @@ -487,17 +486,9 @@ class BondSet: vals = calc[len(bond.atoms)](frame._trajectory, bond_indices) bond.values = vals.flatten() - def boltzmann_invert(self, progress: bool = False) -> None: - """Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant. - - :param progress: Display a progress bar using tqdm - """ - bond_iter = itertools.chain(*self._molecules.values()) - if progress: - total = sum(map(len, self._molecules.values())) - bond_iter = tqdm.tqdm(bond_iter, total=total) - - for bond in bond_iter: + def boltzmann_invert(self) -> None: + """Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant.""" + for bond in itertools.chain(*self._molecules.values()): try: bond.boltzmann_invert(temp=self._temperature) except ValueError: diff --git a/pyproject.toml b/pyproject.toml index 5ce5d24..1bcfe2c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,7 +31,6 @@ wheel = "^0.35.1" numpy = "^1.19.1" cython = "^0.29.21" mdtraj = "^1.9.4" -tqdm = "^4.49.0" # Optional extras to enable additional functionality sphinx-autoapi = { version = "^1.5.0", optional = true } -- GitLab