Merge pull request #3 from ycexiao/refine-batch

chore: migrate the refinement functionality

Author: sbillinge

.pre-commit-config.yaml

@@ -11,7 +11,7 @@ ci:
   submodules: false
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v6.0.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
@@ -21,46 +21,46 @@ repos:
       - id: check-toml
       - id: check-added-large-files
   - repo: https://github.com/psf/black
-    rev: 24.4.2
+    rev: 26.3.1
     hooks:
       - id: black
   - repo: https://github.com/pycqa/flake8
-    rev: 7.0.0
+    rev: 7.3.0
     hooks:
       - id: flake8
   - repo: https://github.com/pycqa/isort
-    rev: 5.13.2
+    rev: 9.0.0a3
     hooks:
       - id: isort
         args: ["--profile", "black"]
   - repo: https://github.com/kynan/nbstripout
-    rev: 0.7.1
+    rev: 0.9.1
     hooks:
       - id: nbstripout
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v6.0.0
     hooks:
       - id: no-commit-to-branch
         name: Prevent Commit to Main Branch
         args: ["--branch", "main"]
         stages: [pre-commit]
   - repo: https://github.com/codespell-project/codespell
-    rev: v2.3.0
+    rev: v2.4.2
     hooks:
       - id: codespell
         additional_dependencies:
           - tomli
   # prettier - multi formatter for .json, .yml, and .md files
   - repo: https://github.com/pre-commit/mirrors-prettier
-    rev: f12edd9c7be1c20cfa42420fd0e6df71e42b51ea # frozen: v4.0.0-alpha.8
+    rev: v4.0.0-alpha.8
     hooks:
       - id: prettier
         additional_dependencies:
           - "prettier@^3.2.4"
-  # docformatter - PEP 257 compliant docstring formatter
-  - repo: https://github.com/s-weigand/docformatter
-    rev: 5757c5190d95e5449f102ace83df92e7d3b06c6c
+        types: [yaml, markdown, json]
+  # ruff - An extremely fast Python linter and code formatter, written in Rust.
+  - repo: https://github.com/astral-sh/ruff-pre-commit
+    rev: v0.15.12
     hooks:
-      - id: docformatter
-        additional_dependencies: [tomli]
-        args: [--in-place, --config, ./pyproject.toml]
+      - id: ruff-check
+        args: [--fix, --config=pyproject.toml]

README.md

@@ -0,0 +1,44 @@
+# diffpy.batchpdfsuite
+
+Here is a quick tutorial on how to locally install the package.
+
+## How to install `diffpy.batchpdfsuite` locally
+
+Create and activate a new conda environment:
+
+```bash
+conda create -n diffpy.batchpdfsuite_env python=3.13 pip
+conda activate diffpy.batchpdfsuite_env
+```
+
+### Install `diffpy.apps` dependency
+
+```bash
+git clone https://github.com/diffpy/diffpy.apps
+cd diffpy.apps
+conda install --file requirements/conda.txt
+pip install .
+```
+
+### Install `diffpy.batchpdfsuite`
+
+It's simple. The only command required is the following:
+
+```bash
+git clone https://github.com/diffpy/diffpy.batchpdfsuite
+cd diffpy.batchpdfsuite
+conda install --file requirements/conda.txt
+pip install .
+```
+
+> The above command will automatically install the dependencies listed in `requirements/pip.txt`.
+
+## Verify your package has been installed
+
+Verify the installation:
+
+```bash
+pip list
+```
+
+Great! The package is now importable in any Python scripts located on your local machine.