diff --git a/environment-cpu.yml b/environment-cpu.yml index 7f90b5e9..942b2788 100644 --- a/environment-cpu.yml +++ b/environment-cpu.yml @@ -2,26 +2,20 @@ name: flowermd channels: - conda-forge dependencies: - - boltons - foyer - fresnel - - freud>=2.13.1 - - gsd>=3.0 - - hoomd=4.1=*cpu* - - mbuild + - freud >=2.13.1 + - gmso >=0.11.2 + - gsd >=3.0 + - hoomd=4.3=*cpu* + - mbuild >=0.16.4 - numpy - openbabel - pip - py3Dmol - pytest - pytest-cov - - python=3.9 - - unyt - - symengine - - python-symengine - - sympy - - fresnel - - pip: - - git+https://github.com/mosdef-hub/gmso.git@main - - git+https://github.com/cmelab/cmeutils.git@master - - git+https://github.com/cmelab/grits.git@main + - python >=3.10 + - fresnel >=0.13.5 + - cmeutils >=1.0 + - grits >=0.3.0 diff --git a/environment-gpu.yml b/environment-gpu.yml index f557c09f..4fcf2d0c 100644 --- a/environment-gpu.yml +++ b/environment-gpu.yml @@ -2,26 +2,20 @@ name: flowermd channels: - conda-forge dependencies: - - boltons - foyer - fresnel - - freud>=2.13.1 - - gsd>=3.0 - - hoomd=4.1=*gpu* - - mbuild + - freud >=2.13.1 + - gmso >=0.11.2 + - gsd >=3.0 + - hoomd=4.3=*gpu* + - mbuild >=0.16.4 - numpy - openbabel - pip - py3Dmol - pytest - pytest-cov - - python=3.9 - - unyt - - symengine - - python-symengine - - sympy - - fresnel - - pip: - - git+https://github.com/mosdef-hub/gmso.git@main - - git+https://github.com/cmelab/cmeutils.git@master - - git+https://github.com/cmelab/grits.git@main + - python >=3.10 + - fresnel >=0.13.5 + - cmeutils >=1.0 + - grits >=0.3.0 diff --git a/setup.py b/setup.py index c20bb9de..84ba7ef4 100644 --- a/setup.py +++ b/setup.py @@ -1,12 +1,3 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -# Example copied with love from: -# https://github.com/kennethreitz/setup.py/blob/master/setup.py - -# Note: To use the 'upload' functionality of this file, you must: -# $ pip install twine - import os import sys from shutil import rmtree @@ -16,7 +7,7 @@ # Package meta-data. NAME = "flowermd" DESCRIPTION = ( - "Package making it easier to build and simulate polymers in Hoomd-Blue" + "Package making it easier to build and simulate polymers in Hoomd-Blue." ) URL = "https://github.com/cmelab/flowerMD" EMAIL = "chrisjones4@u.boisestate.edu" @@ -81,7 +72,6 @@ def run(self): sys.exit() -# Where the magic happens: setup( name=NAME, version=about["__version__"], @@ -96,11 +86,6 @@ def run(self): "docs", ) ), - # If your package is a single module, use this instead of 'packages': - # py_modules=['mypackage'], - # entry_points={ - # 'console_scripts': ['mycli=mymodule:cli'], - # }, package_data={ "flowermd": [ "modules/*", @@ -111,10 +96,8 @@ def run(self): }, install_requires=REQUIRED, include_package_data=True, - license="MIT", + license="GPLv3", classifiers=[ - # Trove classifiers - # Full list: https://pypi.python.org/pypi?%3Aaction=list_classifiers "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Programming Language :: Python", "Programming Language :: Python :: 3",