Merge pull request #38 from berquist/rename-project

rename project from pyresponse to pymolresponse

.gitattributes

@@ -1 +1 @@
-pyresponse/_version.py export-subst
+pymolresponse/_version.py export-subst

.github/CONTRIBUTING.md

@@ -1,7 +1,7 @@
 # How to contribute
 
 We welcome contributions from external contributors, and this document
-describes how to merge code changes into this pyresponse.
+describes how to merge code changes into this pymolresponse.
 
 ## Getting Started
 
@@ -19,7 +19,7 @@ describes how to merge code changes into this pyresponse.
   [branch](https://help.github.com/articles/creating-and-deleting-branches-within-your-repository/)
   with the branch name relating to the feature you are going to add.
 * When you are ready for others to examine and comment on your new feature,
-  navigate to your fork of pyresponse on GitHub and open a [pull
+  navigate to your fork of pymolresponse on GitHub and open a [pull
   request](https://help.github.com/articles/using-pull-requests/) (PR). Note that
   after you launch a PR from one of your fork's branches, all
   subsequent commits to that branch will be added to the open pull request
@@ -29,7 +29,7 @@ describes how to merge code changes into this pyresponse.
 * If you're providing a new feature, you must add test cases and documentation.
 * When the code is ready to go, make sure you run the test suite using pytest.
 * When you're ready to be considered for merging, check the "Ready to go"
-  box on the PR page to let the pyresponse devs know that the changes are complete.
+  box on the PR page to let the pymolresponse devs know that the changes are complete.
   The code will not be merged until this box is checked, the continuous
   integration returns checkmarks,
   and multiple core developers give "Approved" reviews.

.github/workflows/publish.yml

@@ -42,28 +42,28 @@ jobs:
           name: python-package-distributions
           path: dist/
 
-  # publish-to-pypi:
-  #   name: >-
-  #     Publish Python 🐍 distribution 📦 to PyPI
-  #   # only publish to PyPI on tag pushes
-  #   if: startsWith(github.ref, 'refs/tags/v')
-  #   needs:
-  #     - build
-  #   runs-on: ubuntu-latest
-  #   environment:
-  #     name: pypi
-  #     url: https://pypi.org/p/pyresponse
-  #   permissions:
-  #     id-token: write  # IMPORTANT: mandatory for trusted publishing
+  publish-to-pypi:
+    name: >-
+      Publish Python 🐍 distribution 📦 to PyPI
+    # only publish to PyPI on tag pushes
+    if: startsWith(github.ref, 'refs/tags/v')
+    needs:
+      - build
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/pymolresponse
+    permissions:
+      id-token: write  # IMPORTANT: mandatory for trusted publishing
 
-  #   steps:
-  #     - name: Download all the dists
-  #       uses: actions/download-artifact@v4
-  #       with:
-  #         name: python-package-distributions
-  #         path: dist/
-  #     - name: Publish distribution 📦 to PyPI
-  #       uses: pypa/gh-action-pypi-publish@release/v1
+    steps:
+      - name: Download all the dists
+        uses: actions/download-artifact@v4
+        with:
+          name: python-package-distributions
+          path: dist/
+      - name: Publish distribution 📦 to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
 
   github-release:
     name: >-
@@ -123,7 +123,7 @@ jobs:
 
     environment:
       name: testpypi
-      url: https://test.pypi.org/p/pyresponse
+      url: https://test.pypi.org/p/pymolresponse
 
     permissions:
       id-token: write  # IMPORTANT: mandatory for trusted publishing

.pre-commit-config.yaml

@@ -9,11 +9,11 @@ repos:
     rev: "v4.5.0"
     hooks:
       - id: trailing-whitespace
-        exclude: pyresponse/data
+        exclude: pymolresponse/data
       - id: end-of-file-fixer
-        exclude: pyresponse/data
+        exclude: pymolresponse/data
       - id: fix-byte-order-marker
-        exclude: pyresponse/data
+        exclude: pymolresponse/data
       - id: check-merge-conflict
       - id: check-toml
       - id: check-yaml

CITATION.cff

@@ -3,7 +3,7 @@
 # Visit https://bit.ly/cffinit to generate yours today!
 
 cff-version: 1.2.0
-title: pyresponse
+title: pymolresponse
 message: >-
   If you use this software, please cite it using the
   metadata from this file.

MANIFEST.in

@@ -1,2 +1 @@
-include versioneer.py
-include pyresponse/_version.py
+include pymolresponse/_version.py

Makefile

@@ -1,12 +1,12 @@
 .PHONY: test
 test:
-	python -m pytest -v --cov=pyresponse
+	python -m pytest -v --cov=pymolresponse
 
 .PHONY: precommit
 precommit:
 	pre-commit run -a
 
 .PHONY: docs
 docs:
-	sphinx-apidoc -o docs/source pyresponse
+	sphinx-apidoc -o docs/source pymolresponse
 	cd docs && make html

README.md

@@ -1,13 +1,13 @@
-# pyresponse
+# pymolresponse
 
 Molecular frequency-dependent response properties for arbitrary operators.
 
-[![build status](https://github.com/berquist/pyresponse/actions/workflows/test.yml/badge.svg)](https://github.com/berquist/pyresponse/blob/master/.github/workflows/test.yml)
-[![codecov](https://codecov.io/gh/berquist/pyresponse/branch/master/graph/badge.svg)](https://codecov.io/gh/berquist/pyresponse)
-[![license](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg?style=flat)](https://github.com/berquist/pyresponse/blob/master/LICENSE)
-[![pre-commit.ci status](https://results.pre-commit.ci/badge/github/berquist/pyresponse/master.svg)](https://results.pre-commit.ci/latest/github/berquist/pyresponse/master)
+[![build status](https://github.com/berquist/pymolresponse/actions/workflows/test.yml/badge.svg)](https://github.com/berquist/pymolresponse/blob/master/.github/workflows/test.yml)
+[![codecov](https://codecov.io/gh/berquist/pymolresponse/branch/master/graph/badge.svg)](https://codecov.io/gh/berquist/pymolresponse)
+[![license](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg?style=flat)](https://github.com/berquist/pymolresponse/blob/master/LICENSE)
+[![pre-commit.ci status](https://results.pre-commit.ci/badge/github/berquist/pymolresponse/master.svg)](https://results.pre-commit.ci/latest/github/berquist/pymolresponse/master)
 
-For documentation, go to https://berquist.github.io/pyresponse/.
+For documentation, go to https://berquist.github.io/pymolresponse/.
 
 Currently, the goal is to provide:
 

devtools/README.md

@@ -59,5 +59,5 @@ is installed by looking at the `git` tags and how many commits ahead this versio
 \d+.\d+.\d+(?\+\d+-[a-z0-9]+)
 ```
 If the version of this commit is the same as a `git` tag, the installed version is the same as the tag,
-e.g. `pyresponse-0.1.2`, otherwise it will be appended with `+X` where `X` is the number of commits
+e.g. `pymolresponse-0.1.2`, otherwise it will be appended with `+X` where `X` is the number of commits
 ahead from the last tag, and then `-YYYYYY` where the `Y`'s are replaced with the `git` commit hash.

docs/Makefile

@@ -4,7 +4,7 @@
 # You can set these variables from the command line.
 SPHINXOPTS    = -n
 SPHINXBUILD   = python -m sphinx
-SPHINXPROJ    = pyresponse
+SPHINXPROJ    = pymolresponse
 SOURCEDIR     = source
 BUILDDIR      = build
 

docs/make.bat

@@ -9,7 +9,7 @@ if "%SPHINXBUILD%" == "" (
 )
 set SOURCEDIR=source
 set BUILDDIR=build
-set SPHINXPROJ=pyresponse
+set SPHINXPROJ=pymolresponse
 
 if "%1" == "" goto help
 

docs/source/conf.py

@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 # pylint: skip-file
 #
-# pyresponse documentation build configuration file, created by
+# pymolresponse documentation build configuration file, created by
 # sphinx-quickstart on Sat Jul 15 15:04:03 2017.
 #
 # This file is execfile()d with the current directory set to its
@@ -61,7 +61,7 @@
 master_doc = "contents"
 
 # General information about the project.
-project = "pyresponse"
+project = "pymolresponse"
 copyright = "2021, Eric Berquist"
 author = "Eric Berquist"
 
@@ -130,7 +130,7 @@
 # -- Options for HTMLHelp output ------------------------------------------
 
 # Output file base name for HTML help builder.
-htmlhelp_basename = "pyresponsedoc"
+htmlhelp_basename = "pymolresponsedoc"
 
 
 # -- Options for LaTeX output ---------------------------------------------
@@ -154,15 +154,15 @@
 # (source start file, target name, title,
 #  author, documentclass [howto, manual, or own class]).
 latex_documents = [
-    (master_doc, "pyresponse.tex", "pyresponse Documentation", "Eric Berquist", "manual")
+    (master_doc, "pymolresponse.tex", "pymolresponse Documentation", "Eric Berquist", "manual")
 ]
 
 
 # -- Options for manual page output ---------------------------------------
 
 # One entry per manual page. List of tuples
 # (source start file, name, description, authors, manual section).
-man_pages = [(master_doc, "pyresponse", "pyresponse Documentation", [author], 1)]
+man_pages = [(master_doc, "pymolresponse", "pymolresponse Documentation", [author], 1)]
 
 
 # -- Options for Texinfo output -------------------------------------------
@@ -173,10 +173,10 @@
 texinfo_documents = [
     (
         master_doc,
-        "pyresponse",
-        "pyresponse Documentation",
+        "pymolresponse",
+        "pymolresponse Documentation",
         author,
-        "pyresponse",
+        "pymolresponse",
         "One line description of project.",
         "Miscellaneous",
     )

docs/source/index.rst

@@ -1,9 +1,9 @@
-pyresponse
+pymolresponse
 ==========
 
 Molecular frequency-dependent response properties for arbitrary operators.
 
-For documentation, go to https://berquist.github.io/pyresponse/.
+For documentation, go to https://berquist.github.io/pymolresponse/.
 
 Currently, the goal is to provide:
 

docs/source/modules.rst

@@ -1,7 +1,7 @@
-pyresponse
+pymolresponse
 ==========
 
 .. toctree::
    :maxdepth: 4
 
-   pyresponse
+   pymolresponse

docs/source/pyresponse.dalton.rst

@@ -1,21 +1,21 @@
-pyresponse.interfaces.dalton package
+pymolresponse.interfaces.dalton package
 =========================
 
 Submodules
 ----------
 
-pyresponse.interfaces.dalton.utils module
+pymolresponse.interfaces.dalton.utils module
 ------------------------------
 
-.. automodule:: pyresponse.interfaces.dalton.utils
+.. automodule:: pymolresponse.interfaces.dalton.utils
    :members:
    :undoc-members:
    :show-inheritance:
 
 Module contents
 ---------------
 
-.. automodule:: pyresponse.interfaces.dalton
+.. automodule:: pymolresponse.interfaces.dalton
    :members:
    :undoc-members:
    :show-inheritance:

docs/source/pyresponse.data.rst

@@ -1,10 +1,10 @@
-pyresponse.data package
+pymolresponse.data package
 =======================
 
 Module contents
 ---------------
 
-.. automodule:: pyresponse.data
+.. automodule:: pymolresponse.data
    :members:
    :undoc-members:
    :show-inheritance:

docs/source/pyresponse.properties.rst

@@ -1,45 +1,45 @@
-pyresponse.properties package
+pymolresponse.properties package
 =============================
 
 Submodules
 ----------
 
-pyresponse.properties.ecd module
+pymolresponse.properties.ecd module
 --------------------------------
 
-.. automodule:: pyresponse.properties.ecd
+.. automodule:: pymolresponse.properties.ecd
    :members:
    :undoc-members:
    :show-inheritance:
 
-pyresponse.properties.electric module
+pymolresponse.properties.electric module
 -------------------------------------
 
-.. automodule:: pyresponse.properties.electric
+.. automodule:: pymolresponse.properties.electric
    :members:
    :undoc-members:
    :show-inheritance:
 
-pyresponse.properties.magnetic module
+pymolresponse.properties.magnetic module
 -------------------------------------
 
-.. automodule:: pyresponse.properties.magnetic
+.. automodule:: pymolresponse.properties.magnetic
    :members:
    :undoc-members:
    :show-inheritance:
 
-pyresponse.properties.optrot module
+pymolresponse.properties.optrot module
 -----------------------------------
 
-.. automodule:: pyresponse.properties.optrot
+.. automodule:: pymolresponse.properties.optrot
    :members:
    :undoc-members:
    :show-inheritance:
 
 Module contents
 ---------------
 
-.. automodule:: pyresponse.properties
+.. automodule:: pymolresponse.properties
    :members:
    :undoc-members:
    :show-inheritance: