Merge branch 'packaging'

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

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"