Merge pull request #1 from Crivella/develop

Develop

.github/workflows/ci.yml

@@ -0,0 +1,66 @@
+name: ci
+
+on:
+    push:
+        branches:
+            - master
+        paths:
+            - "qepppy/**"
+            - "tests/**"
+            - "pyproject.toml"
+            - ".github/workflows/ci.yml"
+            - ".pre-commit-config.yaml"
+    pull_request:
+
+jobs:
+    pre-commit:
+        runs-on: ubuntu-latest
+
+        steps:
+            - uses: actions/checkout@v3
+
+            - name: Cache Python dependencies
+              uses: actions/cache@v3
+              with:
+                  path: ~/.cache/pip
+                  key: pip-pre-commit-${{ hashFiles('**/pyproject.toml') }}
+                  restore-keys: pip-pre-commit-
+
+            - name: Set up Python
+              uses: actions/setup-python@v3
+              with:
+                  python-version: "3.11"
+
+            - name: Install Python dependencies
+              run: pip install -e .[pre-commit,tests]
+
+            - name: Run pre-commit
+              run: pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
+
+    tests:
+        runs-on: ubuntu-latest
+
+        strategy:
+            matrix:
+                python-version: ["3.11"]
+
+        steps:
+            - uses: actions/checkout@v3
+
+            - name: Cache Python dependencies
+              uses: actions/cache@v3
+              with:
+                  path: ~/.cache/pip
+                  key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/pyproject.toml') }}
+                  restore-keys: pip-${{ matrix.python-version }}-tests
+
+            - name: Set up Python ${{ matrix.python-version }}
+              uses: actions/setup-python@v3
+              with:
+                  python-version: ${{ matrix.python-version }}
+
+            - name: Install Python dependencies
+              run: pip install -e .[tests]
+
+            - name: Run pytest
+              run: pytest -sv tests

.gitignore

@@ -106,3 +106,5 @@ venv.bak/
 
 __manual.py
 failed_img
+
+.vscode

.pre-commit-config.yaml

@@ -0,0 +1,44 @@
+repos:
+    - repo: https://github.com/pre-commit/pre-commit-hooks
+      rev: v4.1.0
+      hooks:
+          - id: double-quote-string-fixer
+          - id: end-of-file-fixer
+            exclude: &exclude >-
+                (?x)^(
+                    tests/.*fixtures/.*|
+                    tests/.*baseline/.*|
+                    tests/.*/.*test_files/.*|
+                    .*\.json|
+                    .*\.txt
+                )$
+          - id: mixed-line-ending
+          - id: trailing-whitespace
+            exclude: *exclude
+
+    - repo: https://github.com/ikamensh/flynt/
+      rev: "0.76"
+      hooks:
+          - id: flynt
+
+    - repo: https://github.com/pycqa/isort
+      rev: "5.12.0"
+      hooks:
+          - id: isort
+            exclude: *exclude
+
+    # - repo: local
+    #   hooks:
+    #       - id: pylint
+    #         name: pylint
+    #         entry: pylint
+    #         language: system
+    #         types: [python]
+    #         exclude: >
+    #             (?x)^(
+    #                 manage\.py|
+    #                 mysite/.*|
+    #                 .*/migrations/.*|
+    #                 docs/.*|
+    #                 tests/.*(?<!\.py)$
+    #             )$

LICENSE.txt

@@ -0,0 +1,9 @@
+
+
+Copyright 2023 - Davide Grassano
+
+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.

pyproject.toml

@@ -0,0 +1,99 @@
+[build-system]
+# build the package with [flit](https://flit.readthedocs.io)
+requires = ["flit_core >=3.4,<4"]
+build-backend = "flit_core.buildapi"
+
+[project]
+# See https://www.python.org/dev/peps/pep-0621/
+name = "qepppy"
+dynamic = ["version"] # read from qepppy/__init__.py
+description = "Python post-processing and input-output handling library for Quantum ESPRESSO"
+authors = [
+    { name = "Davide Grassano" },
+]
+readme = "README.md"
+license = { file = "LICENSE.txt" }
+classifiers = [
+    'License :: OSI Approved :: MIT License',
+    "Development Status :: 4 - Beta",
+    'Programming Language :: Python :: 3',
+    'Programming Language :: Python :: 3.11',
+]
+keywords = ["DFT", "post-processing", "linear algebra"]
+requires-python = ">=3.10"
+dependencies = [
+    "numpy~=1.26.0",
+    "matplotlib~=3.5.1",
+    "scipy~=1.11.3",
+]
+
+[project.urls]
+Source = "https://github.com/crivella/QEPPpy"
+
+[project.optional-dependencies]
+tests = [
+    "pytest",
+    "pytest-cov",
+    "pytest-mpl",
+    # "pytest-regressions~=2.4",
+]
+pre-commit = [
+    "pre-commit~=3.3.3",
+    "pylint~=2.17.4",
+    "pylint-pytest~=1.1.2",
+]
+release = [
+    "flit",
+]
+
+[project.scripts]
+pdos_char = "qepppy.tools.pdos_char:main"
+broad = "qepppy.tools.broad:main"
+sum_pdos = "qepppy.tools.sum_pdos:main"
+kk = "qepppy.tools.kk:main"
+
+[tool.flit.module]
+name = "qepppy"
+
+[tool.flit.sdist]
+exclude = [
+    ".gitignore", ".github", ".pre-commit-config.yaml",
+    "tests/", "tests/*",
+    "docs/", "docs/*"
+    ]
+
+[tool.pytest.ini_options]
+testpaths = ["tests"]
+log_cli = 1
+addopts = "--mpl --mpl-baseline-path=tests/baseline"
+
+[tool.pylint.main]
+load-plugins = [
+    "pylint_pytest"
+]
+
+[tool.pylint.messages_control]
+# disable = [
+#     "logging-fstring-interpolation",
+#     "global-statement",
+#     "broad-exception-caught",
+#     "too-few-public-methods",
+# ]
+
+
+[tool.pylint.format]
+max-line-length = 120
+good-names = [
+    "_",
+    "l", "r", "b", "t",
+    "l1", "r1", "b1", "t1",
+    "l2", "r2", "b2", "t2",
+    "i", "j",
+    "k", "v",
+    "f",
+]
+
+[tool.pylint.design]
+max-args = 10
+max-locals = 20
+max-attributes = 12

qepppy/__init__.py

@@ -0,0 +1,5 @@
+from . import qe, tools
+
+VERSION = (0, 7, 0)
+
+__version__ = '.'.join(map(str, VERSION))