Merge branch 'release/v0.3.1'

.cruft.json

@@ -1,6 +1,6 @@
 {
   "template": "https://github.com/wpk-nist-gov/cookiecutter-pypackage.git",
-  "commit": "cb20a32f67dadb4142be54898a87de1efdce6bd6",
+  "commit": "10a9fe1a4f0b341184e41953433c344020f92c72",
   "checkout": "feature/markdown",
   "skip": [
     "src/thermoextrap/__init__.py",
@@ -24,8 +24,8 @@
         "docs/_templates/autodocsumm/*.rst",
         "docs/_static/css/*",
         "docs/_static/js/*",
-        "changelog.d/templates/*",
-        "changelog.d/templates/auto-changlog/*"
+        "changelog.d/templates/*.j2",
+        "changelog.d/templates/auto-changelog/*.jinja2"
       ],
       "project_short_description": "Thermodynamic extrapolation",
       "version": "0.0.1",

.recipe-append.yaml

@@ -0,0 +1,19 @@
+test:
+  imports:
+    - thermoextrap
+  commands:
+    - pip check
+  requires:
+    - pip
+
+about:
+  home: https://github.com/usnistgov/thermoextrap
+  summary: Thermodynamic extrapolation
+  description: |
+    A package to perform thermodynamic extrapolation of molecular simulations.
+  license: NIST-PD
+  license_file: LICENSE
+
+extra:
+  recipe-maintainers:
+    - wpk-nist-gov

CONTRIBUTING.md

@@ -389,3 +389,14 @@ Versioning is handled with [setuptools_scm].The pacakge version is set by the
 git tag. For convenience, you can override the version in the makefile (calling
 tox) by setting `version=v{major}.{minor}.{micro}`. This is useful for updating
 the docs, etc.
+
+## Creating conda recipe
+
+[grayskull]: https://github.com/conda/grayskull
+
+For the most part, we use [grayskull] to create the conda recipe. However, I've
+had issues getting it to play nice with `pyproject.toml` for some of the 'extra'
+variables. So, we use grayskull to build the majority of the recipe, and append
+the file `.recipe-append.yaml`. For some edge cases (install name different from
+package name, etc), you'll need to manually edit this file to create the final
+recipe.

pyproject.toml

@@ -8,7 +8,7 @@ authors = [
     { name = "Jacob Monroe", email = "[email protected]" },
     { name = "William Krekelberg", email = "[email protected]" }
 ]
-license = { text = '"NIST license https://www.nist.gov/director/licensing"' }
+license = { text = "NIST-PD" }
 description = "Thermodynamic extrapolation"
 # if using markdown
 # long_description_content_type = text/markdown
@@ -60,16 +60,16 @@ test = ["pytest"]
 
 # dev = []
 # docs = []
-## Defer this to setup.cfg
-## Will transition when everything works (grayskull in particular)
-## and will remove setup.py
-# [tool.setuptools]
-# zip-safe = true # if using mypy, must be False
-# include-package-data = true
-# license-files = ["LICENSE"]
-# [tool.setuptools.packages.find]
-# namespaces = true
-# where = ["src"]
+## grayskull still messes some things up, but use scripts/recipe-append.sh for this
+[tool.setuptools]
+zip-safe = true # if using mypy, must be False
+include-package-data = true
+license-files = ["LICENSE"]
+
+[tool.setuptools.packages.find]
+namespaces = true
+where = ["src"]
+
 ## include = []
 ## exclude = []
 ##

scripts/dist-conda.mk

@@ -1,21 +1,32 @@
+
 project_name?=thermoextrap
+sdist_path?=$(project_name)
 
-.PHONY: help clean-recipe clean-build recipe build command
+.PHONY: help clean-recipe clean-build grayskull recipe-append recipe build command
 
 help:
 	@echo Makefile for building conda dist
 clean-recipe:
-	rm -rf $(project_name)
+	rm -rf dist-conda/$(project_name)
 
 clean-build:
 	rm -rf build
 
-recipe: clean-recipe
-	grayskull pypi $(project_name)     && \
-	cat $(project_name)/meta.yaml
+# by default, only use a few sections
+grayskull_args ?= --maintainers wpk-nist-gov --sections package source build requirements
+grayskull: clean-recipe
+	grayskull pypi $(sdist_path) $(grayskull_args) -o dist-conda
+
+# append the rest
+recipe_base_path ?= dist-conda/$(project_name)/meta.yaml
+recipe_append_path ?= .recipe-append.yaml
+recipe-append:
+	bash scripts/recipe-append.sh $(recipe_base_path) $(recipe_append_path)
+
+recipe: grayskull recipe-append
 
 build: clean-build
-	conda mambabuild --output-folder=build --no-anaconda-upload .
+	conda mambabuild --output-folder=dist-conda/build --no-anaconda-upload dist-conda
 
 command:
 	$(command)

scripts/recipe-append.sh

@@ -0,0 +1,34 @@
+# This is to fix issues using grayskull with pyproject.toml only projects
+# We fall back to using grayskull to create the majority of the recipe
+# but add in the final sections
+# Edit .recipe-append.yaml
+if [ $# -lt 2 ]; then
+    echo "need recipe_base_path, recipe_append_path"
+    exit 1
+fi
+
+base_path=$1
+append_path=$2
+
+
+if [ ! -f $base_path ]; then
+   echo "no $base_path"
+   exit 1
+fi
+
+if [ ! -f $append_path ]; then
+   echo "no $append_path"
+   exit
+fi
+
+
+tmp_file=$(mktemp)
+cp $base_path $tmp_file
+
+echo "" >> $tmp_file
+
+cat $append_path >> $tmp_file
+
+mv $tmp_file $base_path
+
+cat $base_path

tox.ini

@@ -32,13 +32,20 @@ commands_test_check =
 [testenv]
 passenv =
         SETUPTOOLS_SCM_PRETEND_VERSION
+        TEST_VERSION
+        # general command
         command
+        # linting
         mypy_args
         pyright_args
         pytype_args
         release_args
+        # dist-conda stuff
         project_name
-        TEST_VERSION
+        sdist_path
+        grayskull_args
+        recipe_base_path
+        recipe_append_path
 usedevelop =
     test: True
 conda_env =
@@ -95,9 +102,9 @@ skip_install = True
 envdir       = {toxworkdir}/dist-conda
 basepython   = {[base]build_python}
 conda_env    = {[base]conda_env_dist_conda}
-changedir    = {toxinidir}/dist-conda
+changedir    = {toxinidir}
 commands     =
-    make -f {toxinidir}/scripts/dist-conda.mk {posargs} project_name={[base]package_name}
+    make -f {toxinidir}/scripts/dist-conda.mk {posargs} project_name={env:project_name:{[base]package_name}}
 
 [testenv:testdist-{pypi, conda}-{local,remote}-py3{8, 9, 10, 11}]
 conda_channels =