diff --git a/build.sh b/build.sh deleted file mode 100644 index c23e16ca..00000000 --- a/build.sh +++ /dev/null @@ -1,3 +0,0 @@ -#!/usr/bin/env bash -$PYTHON setup.py build -$PYTHON setup.py install develop --user diff --git a/meta.yaml b/meta.yaml index 913dad63..5c28a862 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,30 +1,53 @@ -# cmd: conda build . -c zadorlab -c openbabel -c conda-forge +# cmd: conda build . -c conda-forge + +{% set name = "kinbot" %} +{% set version = "2.0.7" %} +{% set sha256 = "08bd0adcfbe54e418ac07eeaf2c4a00b451e896dd52e9e21d0940a3152596f44" %} + package: - name: kinbot - version: "2.0" + name: {{ name|lower }} + version: {{ version }} source: - path: . + url: https://github.com/zadorlab/KinBot/archive/refs/heads/master.tar.gz + sha256: {{ sha256 }} build: + number: 0 noarch: python + script: {{ PYTHON }} setup.py build + entry_points: + - kinbot = kinbot.kb:main + - pes = kinbot.pes:main requirements: - build: - - python {{ python }} - - numpy {{ numpy }} host: - - python + - python >=3.6 + - setuptools run: - - python {{ python }} - - numpy {{ numpy }} + - python >=3.6 + - numpy >=1.17.0 - matplotlib - networkx - - conda-forge::pyvis - - zadorlab::ase - - openbabel::openbabel + - pyvis + - openbabel + - ase about: home: https://github.com/zadorlab/KinBot - license: BSD 3-clause + license: BSD-3-Clause + license_file: LICENSE + summary: Automated reaction pathway search for gas-phase molecules. + + description: | + KinBot is an automated gas-phase kinetics workflow code that drives + electronic structure calculations on a chemical PES and characterizes + the chemically relevant stationary points to finally create a complete + master equation formulation of the chemical kinetic system. + doc_url: https://github.com/zadorlab/KinBot/wiki + dev_url: https://github.com/zadorlab/KinBot +extra: + recipe-maintainers: + - juditzador + - cmartia \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 00000000..24786fd3 --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,59 @@ +[build-system] +requires = ["setuptools>=61.0"] +build-backend = "setuptools.build_meta" + +[tool.setuptools.packages.find] +exclude = ["build", "dist", "KinBot.egg-info"] + +[project] +name = "kinbot" +version = "2.1.0" +description = "Automated reaction kinetics for gas-phase species" +readme = "README.md" +requires-python = ">=3.6" +license = {file = "LICENSE"} +# keywords = [] +authors = [ + {name="Judit Zádor", email="jzador@sandia.gov"}, + {name="Ruben Vande Vijver", email="ruben.vandevijver@ugent.be"}, + {name="Carles Martí", email="cmartia@sandia.gov"}, + {name="Amanda Dewyer", email="adewyer@sandia.gov"}, +] +maintainers = [ + {name="Judit Zádor", email="jzador@sandia.gov"}, + {name="Carles Martí", email="cmartia@sandia.gov"}, +] +classifiers = [ + "Environment :: Console", + "Intended Audience :: Science/Research", + "Natural Language :: English", + "License :: OSI Approved :: BSD License", + "Operating System :: OS Independent", + "Programming Language :: Python :: 3.6", + "Programming Language :: Python :: 3.6", + "Programming Language :: Python :: 3.7", + "Programming Language :: Python :: 3.8", + "Programming Language :: Python :: 3.9", + "Topic :: Scientific/Engineering :: Chemistry" +] +dependencies = [ + "numpy>=1.17.0", + "ase>=3.19", + "networkx", + "rmsd" +] + +[project.optional-dependencies] +plot = [ + "matplotlib", + "pyvis", + "rdkit" +] + +[project.urls] +homepage = "https://github.com/zadorlab/KinBot" +documentation = "https://github.com/zadorlab/KinBot/wiki" + +[project.scripts] +kinbot = "kinbot.kb:main" +pes = "kinbot.pes:main" \ No newline at end of file diff --git a/setup.py b/setup.py deleted file mode 100644 index 3c3cd90d..00000000 --- a/setup.py +++ /dev/null @@ -1,80 +0,0 @@ -""" -This file is used to install KinBot. - -Type -python setup.py build -python setup.py install -""" - -from setuptools import setup, find_packages - -setup( - name = "KinBot", - version = "2.0", - packages = find_packages(), - package_data={'tpl':[ - 'arrow.png', - 'ase_gauss_freq_well.tpl.py', - 'ase_gauss_hir.tpl.py', - 'ase_gauss_irc.tpl.py', - 'ase_gauss_opt_well.tpl.py', - 'ase_gauss_ts_end.tpl.py', - 'ase_gauss_ts_search.tpl.py', - 'ase_nwchem_freq_well.tpl.py', - 'ase_nwchem_irc.tpl.py', - 'ase_nwchem_opt_well.tpl.py', - 'ase_gauss_ring_conf.tpl.py', - 'ase_nwchem_ts_end.tpl.py', - 'ase_nwchem_ts_search.tpl.py', - 'ase_nwchem_ts_search_ase_constraints.tpl.py', - 'mess_2tst.tpl', - 'mess_atom.tpl', - 'mess_barrier.tpl', - 'mess_barrier_union.tpl', - 'mess_barrierless.tpl', - 'mess_bimol.tpl', - 'mess_core_rr.tpl', - 'mess_dummy.tpl', - 'mess_fragment.tpl', - 'mess_fragment_OH.tpl', - 'mess_pstfragment.tpl', - 'mess_header.tpl', - 'mess_hinderedrotor.tpl', - 'mess_outerrrho.tpl', - 'mess_pst.tpl', - 'mess_rrho.tpl', - 'mess_termol.tpl', - 'mess_tunneling.tpl', - 'mess_variational.tpl', - 'mess_well.tpl', - 'mess_well_union.tpl', - 'molpro.tpl', - 'pbs.tpl', - 'pbs_molpro.tpl', - 'pbs_mesmer.tpl', - 'pbs_mess.tpl', - 'pbs_mess_uq.tpl', - 'pbs_python.tpl', - 'pesviewer.inp.tpl', - 'slurm.tpl', - 'slurm_molpro.tpl', - 'slurm_mess_uq.tpl', - 'slurm_mesmer.tpl', - 'slurm_python.tpl']}, - include_package_data=True, - entry_points={'console_scripts':[ - 'kinbot = kinbot.kb:main', - 'pes = kinbot.pes:main', - ]}, - install_requires = [ - 'numpy>=1.17.0', - 'ase', - 'networkx', - 'rmsd' - ], - author="Judit Zador, Ruben Van de Vijver, Carles Marti, Amanda Dewyer", - author_email = "jzador@sandia.gov", - description = "Automated reaction kinetics for gas-phase species", - license = "BSD 3-clause", - url = "https://github.com/zadorlab/KinBot", -)