double_perov

.circleci/config.yml

@@ -0,0 +1,116 @@
+version: 2.1
+
+orbs:
+  codecov: codecov/[email protected]
+
+workflows:
+  version: 2
+  install_and_test:
+    jobs:
+      - python_lint
+      - test_ubuntu
+      - test_macos
+
+commands:
+  install_deps_ubuntu:
+    steps:
+      - checkout
+      - restore_cache:
+          key: conda-ubuntu-{{ checksum ".circleci/config.yml" }}-{{ checksum "env.common.yml" }}-{{ checksum "env.cpu.yml" }}
+      - run:
+          name: Install conda and environment
+          command: |
+            if [ ! -d "/home/circleci/miniconda" ]; then
+              wget https://repo.anaconda.com/miniconda/Miniconda3-py39_22.11.1-1-Linux-x86_64.sh -O miniconda.sh
+              bash miniconda.sh -b -p "$HOME"/miniconda
+              source /home/circleci/miniconda/etc/profile.d/conda.sh
+              conda activate base
+              # Conda configuration
+              conda config --set always_yes yes --set auto_update_conda false
+              # Update conda
+              conda update conda
+              conda install mamba -n base -c conda-forge
+              # Install ocp conda env
+              conda create --name ocp-models --clone base
+              source /home/circleci/miniconda/etc/profile.d/conda.sh
+              conda activate ocp-models
+              conda install -c conda-forge conda-merge
+              conda-merge env.common.yml env.cpu.yml > env.yml
+              mamba env update -n ocp-models --file env.yml
+              pip install pytest-cov==4.0.0
+            fi
+      - save_cache:
+          paths:
+            - /home/circleci/miniconda
+          key: conda-ubuntu-{{ checksum ".circleci/config.yml" }}-{{ checksum "env.common.yml" }}-{{ checksum "env.cpu.yml" }}
+  install_deps_macos:
+    steps:
+      - checkout
+      - restore_cache:
+          key: conda-macos-{{ checksum ".circleci/config.yml" }}-{{ checksum "env.common.yml" }}-{{ checksum "env.cpu.yml" }}
+      - run:
+          name: Install conda and environment
+          command: |
+            if [[ -d $HOME/miniconda3 ]] ; then
+              echo "miniconda installed already."
+            else
+              curl -o miniconda.sh https://repo.anaconda.com/miniconda/Miniconda3-py39_22.11.1-1-MacOSX-x86_64.sh
+              bash ./miniconda.sh -b
+              source $HOME/miniconda3/bin/activate
+              conda config --set always_yes yes --set auto_update_conda false
+              conda install mamba -n base -c conda-forge
+              conda create --name ocp-models --clone base
+              conda activate ocp-models
+              conda install -c conda-forge conda-merge
+              conda-merge env.common.yml env.cpu.yml > env.yml
+              mamba env update -n ocp-models --file env.yml
+            fi
+      - save_cache:
+          paths:
+            - /Users/distiller/miniconda3
+          key: conda-macos-{{ checksum ".circleci/config.yml" }}-{{ checksum "env.common.yml" }}-{{ checksum "env.cpu.yml" }}
+
+jobs:
+  python_lint:
+    docker:
+      - image: cimg/python:3.9.13
+    steps:
+      - checkout
+      - run:
+          name: setup
+          command: pip install black==22.3.0
+      - run:
+          name: run black
+          command: black . --check
+
+  test_ubuntu:
+    docker:
+      - image: cimg/python:3.9.13
+    resource_class: large
+    steps:
+      - install_deps_ubuntu
+      - run:
+          name: install ocp and run tests
+          command: |
+            source /home/circleci/miniconda/etc/profile.d/conda.sh
+            conda activate ocp-models
+            pip install -e .
+            pre-commit install
+            pytest --cov-report=xml --cov=ocpmodels/ /home/circleci/project/tests
+      - codecov/upload:
+          file: coverage.xml
+
+  test_macos:
+    macos:
+      xcode: "13.4.1"
+    resource_class: medium
+    steps:
+      - install_deps_macos
+      - run:
+          name: install ocp and run tests
+          command: |
+            source $HOME/miniconda3/bin/activate
+            conda activate ocp-models
+            pip install -e .
+            pre-commit install
+            pytest tests

.flake8

@@ -0,0 +1,5 @@
+[flake8]
+ignore = E203, E266, E501, E731, W503, F403, F401
+max-line-length = 79
+max-complexity = 18
+select = B,C,E,F,W,T4,B9

.gitattributes

@@ -0,0 +1 @@
+*.ipynb linguist-documentation

.gitignore

@@ -0,0 +1,113 @@
+wandb
+data
+checkpoints
+results
+logs
+*.traj
+experimental
+
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+env/
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+*.egg-info/
+.installed.cfg
+*.egg
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*,cover
+.hypothesis/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+docs/source/_build/
+
+# PyBuilder
+target/
+
+# IPython Notebook
+.ipynb_checkpoints
+
+# pyenv
+.python-version
+
+# celery beat schedule file
+celerybeat-schedule
+
+# dotenv
+.env
+
+# virtualenv
+venv/
+ENV/
+
+# Spyder project settings
+.spyderproject
+
+# Rope project settings
+.ropeproject
+
+# User directories
+Local
+
+# .DS_Store
+.DS_Store
+
+# VIM swap files
+*.swp
+
+# PyCharm
+.idea/
+
+# VS Code
+.vscode/

.isort.cfg

@@ -0,0 +1,6 @@
+[settings]
+multi_line_output=3
+include_trailing_comma=True
+force_grid_wrap=0
+use_parentheses=True
+line_length=79

.pre-commit-config.yaml

@@ -0,0 +1,19 @@
+repos:
+-   repo: https://github.com/ambv/black
+    rev: 22.3.0
+    hooks:
+    - id: black
+      language_version: python3.8
+      additional_dependencies: ['click==8.0.4']
+-   repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v2.3.0
+    hooks:
+    - id: flake8
+    - id: trailing-whitespace
+    - id: check-added-large-files
+    - id: end-of-file-fixer
+-   repo: https://github.com/pre-commit/mirrors-isort
+    rev: v5.9.1
+    hooks:
+    -   id: isort
+        args: ["--profile", "black", "--filter-files"]