add code registry tools

.gitignore

@@ -0,0 +1 @@
+__pycache__/

.pre-commit-config.yaml

@@ -1,18 +1,42 @@
 repos:
-  - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.0.1  # Use the ref you want to point at
-    hooks:
-    - id: trailing-whitespace
-    - id: check-yaml
+- repo: https://github.com/pre-commit/pre-commit-hooks
+  rev: v4.0.1  # Use the ref you want to point at
+  hooks:
+  - id: trailing-whitespace
+  - id: check-yaml
+
+- repo: https://github.com/adrienverge/yamllint.git
+  rev: v1.17.0
+  hooks:
+    - id: yamllint
+      args: [-c=.yamllint, -s]
+      # only check yaml files for codes and computers setting
+      exclude: >
+        (?x)^(
+          .github/.* |
+          .pre-commit-config.yaml |
+        )$
+
+- repo: https://github.com/PyCQA/isort
+  rev: 5.10.1
+  hooks:
+    - id: isort
+
+- repo: https://github.com/psf/black
+  rev: 22.3.0
+  hooks:
+    - id: black
+
+- repo: local
+  hooks:
+  - id: pylint
+    language: system
+    types: [file, python]
+    name: pylint
+    description: "This hook runs the pylint static code analyzer"
+    exclude: &exclude_files >
+      (?x)^(
+          docs/.*|
+      )$
+    entry: pylint
 
-  - repo: https://github.com/adrienverge/yamllint.git
-    rev: v1.17.0
-    hooks:
-      - id: yamllint
-        args: [-c=.yamllint, -s]
-        # only check yaml files for codes and computers setting
-        exclude: >
-          (?x)^(
-            .github/.* |
-            .pre-commit-config.yaml |
-          )$

LICENSE

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+MIT License
+
+Copyright (c) 2022 AiiDA Team.
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

README.md

@@ -4,6 +4,15 @@
 
 This repository collects configurations of simulation codes on public compute resources for quick and easy setup in AiiDA.
 
+## Using the AiiDA code registry (python package)
+
+```
+import aiida_code_registry as registry
+
+code1 = registry.load_code('base@localhost')
+code2 = registry.load_code('qe-pw@localhost', template_vars=dict(executable='pw')))
+```
+
 ## Using the AiiDA code registry
 
 In the following we'll take the example of [Piz Daint](https://www.cscs.ch/computers/piz-daint/), a HPC system at the Swiss National Supercomputing Centre.