Rename codebase

.github/ISSUE_TEMPLATE/5_question.yml

@@ -1,5 +1,5 @@
 name: Question
-description: Ask a question about mlip-testing
+description: Ask a question about ML-PEG
 labels: ["question"]
 body:
   - type: markdown

.github/ISSUE_TEMPLATE/config.yml

@@ -1,5 +1,5 @@
 blank_issues_enabled: true
 contact_links:
   - name: Documentation
-    url: https://ddmms.github.io/mlip-testing/
+    url: https://ddmms.github.io/ml-peg/
     about: Please consult the documentation before creating an issue.

.github/PULL_REQUEST_TEMPLATE/custom.md

@@ -10,7 +10,7 @@ Thank you for contributing! To help us out with reviewing, please consider the f
 
 PR author **must** check the checkboxes below when creating the PR.
 
-- [ ] I've confirmed the [contribution guidelines](https://github.com/ddmms/mlip-testing/blob/main/contributing.md).
+- [ ] I've confirmed the [contribution guidelines](https://github.com/ddmms/ml-peg/blob/main/contributing.md).
 
 ## Summary
 

.github/PULL_REQUEST_TEMPLATE/new_benchmark.md

@@ -10,7 +10,7 @@ Thank you for contributing! To help us out with reviewing, please consider the f
 
 PR author **must** check the checkboxes below when creating the PR.
 
-- [ ] I've confirmed the [contribution guidelines](https://github.com/ddmms/mlip-testing/blob/main/contributing.md).
+- [ ] I've confirmed the [contribution guidelines](https://github.com/ddmms/ml-peg/blob/main/contributing.md).
 
 ## Summary
 

.github/PULL_REQUEST_TEMPLATE/new_model.md

@@ -10,7 +10,7 @@ Thank you for contributing! To help us out with reviewing, please consider the f
 
 PR author **must** check the checkboxes below when creating the PR.
 
-- [ ] I've confirmed the [contribution guidelines](https://github.com/ddmms/mlip-testing/blob/main/contributing.md).
+- [ ] I've confirmed the [contribution guidelines](https://github.com/ddmms/ml-peg/blob/main/contributing.md).
 
 ## Summary
 

.github/workflows/ci.yml

@@ -26,15 +26,15 @@ jobs:
         env:
           # show timings of tests
           PYTEST_ADDOPTS: "--durations=0"
-        run: uv run pytest --cov mlip_testing --cov-append .
+        run: uv run pytest --cov ml_peg --cov-append .
 
       - name: Report coverage to Coveralls
         uses: coverallsapp/github-action@v2
         with:
           parallel: true
           flag-name: run-${{ matrix.python-version }}
           file: coverage.xml
-          base-path: mlip_testing
+          base-path: ml_peg
 
   coverage:
     needs: tests

.github/workflows/docs.yml

@@ -16,7 +16,7 @@ concurrency:
 
 jobs:
   docs-deploy:
-    if: github.ref == 'refs/heads/main' && github.repository == 'ddmms/mlip-testing'
+    if: github.ref == 'refs/heads/main' && github.repository == 'ddmms/ml-peg'
     environment:
       name: github-pages
       url: ${{ steps.deployment.outputs.page_url }}

.pre-commit-config.yaml

@@ -23,4 +23,4 @@ repos:
   rev: v1.8.0
   hooks:
     - id: numpydoc-validation
-      files: ^mlip_testing/
+      files: ^ml_peg/

CITATION.cff

@@ -1,5 +1,5 @@
 cff-version: 1.2.0
-title: "mlip-testing"
+title: "ml-peg"
 message: "If you use this software, please cite it as below."
 type: software
 authors:
@@ -11,6 +11,6 @@ authors:
 identifiers:
   - type: doi
     value: 10.5281/zenodo.16904444
-repository-code: 'https://github.com/ddmms/mlip-testing'
-abstract: Testing framework for machine learnt interatomic potentials
+repository-code: 'https://github.com/ddmms/ml-peg'
+abstract: "ML potential usability and performance guide"
 license: BSD-3-Clause

README.md

@@ -1,4 +1,4 @@
-# mlip-testing
+# ml-peg
 
 [![Build Status][ci-badge]][ci-link]
 [![Coverage Status][cov-badge]][cov-link]
@@ -33,16 +33,16 @@ All required and optional dependencies can be found in [pyproject.toml](pyprojec
 
 ### Installation
 
-The latest stable release of `mlip-testing`, including its dependencies, will be installable from PyPI by running:
+The latest stable release of `ml-peg`, including its dependencies, will be installable from PyPI by running:
 
 ```
-python3 -m pip install mlip-testing
+python3 -m pip install ml-peg
 ```
 
-To get all the latest changes, `mlip-testing` can be installed from GitHub:
+To get all the latest changes, `ml-peg` can be installed from GitHub:
 
 ```
-python3 -m pip install git+https://github.com/ddmms/mlip-testing.git
+python3 -m pip install git+https://github.com/ddmms/ml-peg.git
 ```
 
 ## Features
@@ -53,38 +53,38 @@ Coming soon!
 ## Development
 
 Please ensure you have consulted our
-[contribution guidelines](https://github.com/ddmms/mlip-testing/blob/main/contributing.md)
+[contribution guidelines](https://github.com/ddmms/ml-peg/blob/main/contributing.md)
 and
-[coding style](https://github.com/ddmms/mlip-testing/blob/main/coding_style.md)
+[coding style](https://github.com/ddmms/ml-peg/blob/main/coding_style.md)
 before proceeding.
 
-We recommend installing `uv` for dependency management when developing for `mlip-testing`:
+We recommend installing `uv` for dependency management when developing for `ml-peg`:
 
 1. Install [uv](https://docs.astral.sh/uv/getting-started/installation)
-2. Install `mlip-testing` with dependencies in a virtual environment:
+2. Install `ml-peg` with dependencies in a virtual environment:
 
 ```shell
-git clone https://github.com/ddmms/mlip-testing
-cd mlip-testing
+git clone https://github.com/ddmms/ml-peg
+cd ml-peg
 uv sync # Create a virtual environment and install dependencies
 source .venv/bin/activate
 pre-commit install  # Install pre-commit hooks
 pytest -v  # Discover and run all tests
 ```
 
-Please refer to the [online documentation](https://ddmms.github.io/mlip-testing/developer_guide/index.html)
+Please refer to the [online documentation](https://ddmms.github.io/ml-peg/developer_guide/index.html)
 for information about contributing new benchmarks and models.
 
 ## License
 
 [GNU General Public License version 3](LICENSE)
 
-[ci-badge]: https://github.com/ddmms/mlip-testing/actions/workflows/ci.yml/badge.svg?branch=main
-[ci-link]: https://github.com/ddmms/mlip-testing/actions
-[cov-badge]: https://coveralls.io/repos/github/ddmms/mlip-testing/badge.svg?branch=main
-[cov-link]: https://coveralls.io/github/ddmms/mlip-testing?branch=main
-[docs-badge]: https://github.com/ddmms/mlip-testing/actions/workflows/docs.yml/badge.svg
-[docs-link]: https://ddmms.github.io/mlip-testing/
+[ci-badge]: https://github.com/ddmms/ml-peg/actions/workflows/ci.yml/badge.svg?branch=main
+[ci-link]: https://github.com/ddmms/ml-peg/actions
+[cov-badge]: https://coveralls.io/repos/github/ddmms/ml-peg/badge.svg?branch=main
+[cov-link]: https://coveralls.io/github/ddmms/ml-peg?branch=main
+[docs-badge]: https://github.com/ddmms/ml-peg/actions/workflows/docs.yml/badge.svg
+[docs-link]: https://ddmms.github.io/ml-peg/
 [license-badge]: https://img.shields.io/badge/License-GPLv3-blue.svg
 [license-link]: https://opensource.org/license/gpl-3-0
 [doi-link]: https://doi.org/10.5281/zenodo.16904445

coding_style.md

@@ -5,4 +5,4 @@ enforced via a pre-commit in the CI.
 
 Please check your code manually before committing. Suggestions for how to perform these
 checks, as well as additional information about the checks performed, can be found in
-the [developer guide](https://ddmms.github.io/mlip-testing/developer_guide/get_started.html).
+the [developer guide](https://ddmms.github.io/ml-peg/developer_guide/get_started.html).

contributing.md

@@ -1,12 +1,12 @@
 # Contribution workflow and the review process
 
 This document outlines the best practice, using git and CI, which **must** be followed
-for all contributions to `mlip-testing`. Also contained are instructions and tips for
+for all contributions to `ml-peg`. Also contained are instructions and tips for
 managing your fork of the project, which will help keep merges clean and avoid many
 headaches.
 
 Please read our
-[developer documentation](https://ddmms.github.io/mlip-testing/developer_guide/index.html)
+[developer documentation](https://ddmms.github.io/ml-peg/developer_guide/index.html)
 for more technical details relating to contributions.
 
 ## Golden rules
@@ -23,9 +23,9 @@ In brief the rules for contribution are as follows:
 ## Contributing benchmarks/models
 
 Please consult our online documentation on
-[adding benchmarks](https://ddmms.github.io/mlip-testing/developer_guide/add_benchmarks.html)
+[adding benchmarks](https://ddmms.github.io/ml-peg/developer_guide/add_benchmarks.html)
 and
-[adding models](https://ddmms.github.io/mlip-testing/developer_guide/add_models.html)
+[adding models](https://ddmms.github.io/ml-peg/developer_guide/add_models.html)
 for a detailed description of the process involved.
 
 ## Issues
@@ -94,20 +94,20 @@ exceptional circumstances are branches allowed in *upstream*.
 The *upstream* repository may be cloned as follows,
 
 ``` sh
-git clone git@github.com:ddmms/mlip-testing.git
+git clone git@github.com:ddmms/ml-peg.git
 ```
 
 A *fork* is created using the web UI. It may then be cloned for a user called
 'username' as follows:
 
 ``` sh
-git clone git@github.com:username/mlip-testing.git mlip-testing-username
+git clone git@github.com:username/ml-peg.git ml-peg-username
 ```
 
 or added as an alternative origin in the *upstream* cloned repository:
 
 ``` sh
-git remote add username git@github.com:username/mlip-testing.git
+git remote add username git@github.com:username/ml-peg.git
 ```
 
 ### Branch, fix, merge model:
@@ -121,15 +121,15 @@ Create a new branch for the issue on the dashboard of your fork, we will assume
 branch is called 'fix-xyz'. Clone the branch,
 
 ``` sh
-$ git clone -b fix-xyz --single-branch git@github.com:username/mlip-testing.git mlip-testing-fix-xyz
+$ git clone -b fix-xyz --single-branch git@github.com:username/ml-peg.git ml-peg-fix-xyz
 ```
 
 Alternatively you can create the branch in the CLI using
 
 ``` sh
 # clone the repository, if you already have a local repository this is not nessecary
-$ git clone git@github.com:username/mlip-testing.git mlip-testing-fix-xyz
-$ pushd mlip-testing-fix-xyz
+$ git clone git@github.com:username/ml-peg.git ml-peg-fix-xyz
+$ pushd ml-peg-fix-xyz
 # create and checkout a new branch (this is equivalent to git branch followed by git checkout)
 $ git checkout -b fix-xyz
 # create a remote tracking branch for you to push your changes to
@@ -177,7 +177,7 @@ hand. GitHub provides instructions for this, or you can follow this routine,
 
 ``` sh
 # add upstream as a remote if you have not already
-$ git remote add upstream git@github.com:ddmms/mlip-testing.git
+$ git remote add upstream git@github.com:ddmms/ml-peg.git
 # get the changes to upstream since you started working on your issue
 $ git fetch upstream
 # merge these changes into your branch (assuming you want to merge into the main branch on upstream)
@@ -193,7 +193,7 @@ merge and rebase.
 
 ``` sh
 # add upstream as a remote if you have not already
-$ git remote add upstream git@github.com:ddmms/mlip-testing.git
+$ git remote add upstream git@github.com:ddmms/ml-peg.git
 # get the changes to upstream since you started working on your issue
 $ git fetch upstream
 # merge these changes into your branch (assuming you want to merge into the main branch on upstream)
@@ -214,21 +214,21 @@ GitHub also offers a sync functionality in their web UI that achieves the same.
 
 ``` sh
 # clone your fork
-$ git clone git@github.com:username/mlip-testing.git mlip-testing-username
-pushd mlip-testing-username
+$ git clone git@github.com:username/ml-peg.git ml-peg-username
+pushd ml-peg-username
 # add a remote for upstream
-$ git remote add upstream git@github.com:ddmms/mlip-testing.git
+$ git remote add upstream git@github.com:ddmms/ml-peg.git
 ```
 
 These commands need to be done only once. `git remote -v` shall show you
 the origin and project fetch and push links
 
 ``` sh
 $ git remote -v
-origin  git@github.com:username/mlip-testing.git (fetch)
-origin  git@github.com:username/mlip-testing.git (push)
-upstream git@github.com:ddmms/mlip-testing.git (fetch)
-upstream git@github.com:ddmms/mlip-testing.git (push)
+origin  git@github.com:username/ml-peg.git (fetch)
+origin  git@github.com:username/ml-peg.git (push)
+upstream git@github.com:ddmms/ml-peg.git (fetch)
+upstream git@github.com:ddmms/ml-peg.git (push)
 ```
 
 When you need to sync your *fork* with *upstream*, do the following,

docs/source/apidoc/mlip_testing.rst

@@ -4,7 +4,7 @@ mlip\_testing package
 Module contents
 ---------------
 
-.. automodule:: mlip_testing
+.. automodule:: ml_peg
    :members:
    :special-members:
    :private-members:

docs/source/conf.py

@@ -1,5 +1,5 @@
 #
-# Sphinx configuration for mlip-testing
+# Sphinx configuration for ml-peg
 #
 # This file is execfile()d with the current directory set to its
 # containing dir.
@@ -13,7 +13,7 @@
 from importlib import metadata
 import time
 
-import mlip_testing
+import ml_peg
 
 # -- General configuration ------------------------------------------------
 
@@ -65,9 +65,9 @@
 master_doc = "index"
 
 # General information about the project.
-project = "mlip-testing"
+project = "ml-peg"
 copyright_first_year = "2025"
-copyright_owners = metadata.metadata("mlip-testing")["author"]
+copyright_owners = metadata.metadata("ml-peg")["author"]
 
 current_year = str(time.localtime().tm_year)
 copyright_year_string = (
@@ -82,7 +82,7 @@
 # built documents.
 #
 # The full version, including alpha/beta/rc tags.
-release = mlip_testing.__version__
+release = ml_peg.__version__
 
 # The short X.Y version.
 version = ".".join(release.split(".")[:2])
@@ -115,15 +115,15 @@
 # -- Options for HTML output ----------------------------------------------
 
 html_theme = "furo"
-html_title = f"mlip-testing v{release}"
+html_title = f"ml-peg v{release}"
 html_theme_options = {
-    "source_repository": "https://github.com/ddmms/mlip-testing/",
+    "source_repository": "https://github.com/ddmms/ml-peg/",
     "source_branch": "main",
     "source_directory": "docs/source",
     "footer_icons": [
         {
             "name": "GitHub",
-            "url": "https://github.com/ddmms/mlip-testing",
+            "url": "https://github.com/ddmms/ml-peg",
             "html": """
                 <svg stroke="currentColor" fill="currentColor" stroke-width="0" viewBox="0 0 16 16">
                     <path fill-rule="evenodd" d="M8 0C3.58 0 0 3.58 0 8c0 3.54 2.29 6.53 5.47 7.59.4.07.55-.17.55-.38 0-.19-.01-.82-.01-1.49-2.01.37-2.53-.49-2.69-.94-.09-.23-.48-.94-.82-1.13-.28-.15-.68-.52-.01-.53.63-.01 1.08.58 1.23.82.72 1.21 1.87.87 2.33.66.07-.52.28-.87.51-1.07-1.78-.2-3.64-.89-3.64-3.95 0-.87.31-1.59.82-2.15-.08-.2-.36-1.02.08-2.12 0 0 .67-.21 2.2.82.64-.18 1.32-.27 2-.27.68 0 1.36.09 2 .27 1.53-1.04 2.2-.82 2.2-.82.44 1.1.16 1.92.08 2.12.51.56.82 1.27.82 2.15 0 3.07-1.87 3.75-3.65 3.95.29.25.54.73.54 1.48 0 1.07-.01 1.93-.01 2.2 0 .21.15.46.55.38A8.013 8.013 0 0 0 16 8c0-4.42-3.58-8-8-8z"></path>
@@ -188,7 +188,7 @@
 # If true, an OpenSearch description file will be output, and all pages will
 # contain a <link> tag referring to it.  The value of this option must be the
 # base URL from which the finished HTML is served.
-html_use_opensearch = "https://ddmms.github.io/mlip-testing/"
+html_use_opensearch = "https://ddmms.github.io/ml-peg/"
 
 # This is the file name suffix for HTML files (e.g. ".xhtml").
 # html_file_suffix = None