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Add github actions tests; prepare pyproject.toml
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‎.github/dependabot.yml‎

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version: 2
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updates:
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- package-ecosystem: "pip"
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directory: "/"
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schedule:
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interval: "weekly"
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target-branch: "2.X"
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- package-ecosystem: "github-actions"
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directory: "/"
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schedule:
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interval: "weekly"
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target-branch: "2.X"

‎.github/workflows/build.yml‎

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name: Build
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on:
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push:
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pull_request:
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schedule:
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- cron: '0 12 * * 0'
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jobs:
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build_sdist_and_wheel:
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name: Build sdist and wheel
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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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with:
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python-version: '3.13'
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- name: Install build requirements
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run: |
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sudo apt-get update
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sudo apt-get install build-essential cmake
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pip install --upgrade -r build_requirements.txt
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- name: make
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shell: bash
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run: |
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python -m build
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- name: upload sdist and wheel
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if: always()
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uses: actions/upload-artifact@v4
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with:
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name: dist
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path: dist
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- name: Install wheel
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run: |
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pip install dist/*.whl
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- name: Install test requirements & set configuration variables
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run: |
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pip install -r test_requirements.txt
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- name: make test
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shell: bash
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run: |
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python -m pytest -rsap -x tests
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- name: Install doc requirements
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run: |
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pip install -r doc_requirements.txt
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- name: build docs
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shell: bash
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run: |
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cd doc
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sphinx-build -b html . _build/html
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- name: upload docs
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if: always()
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uses: actions/upload-artifact@v4
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with:
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name: casm-tools-docs
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path: doc/_build/html

‎.github/workflows/test-linux.yml‎

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name: Testing on ubuntu-latest
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on:
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push:
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pull_request:
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schedule:
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- cron: '0 12 * * 0'
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env:
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SKBUILD_BUILD_OPTIONS: --verbose
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jobs:
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build:
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runs-on: ubuntu-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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with:
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python-version: '3.13'
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- name: Install build requirements
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run: |
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sudo apt-get update
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sudo apt-get install build-essential cmake
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pip install --upgrade -r build_requirements.txt
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- name: make
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shell: bash
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run: |
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pip install .
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- name: Install test requirements & set configuration variables
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run: |
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pip install -r test_requirements.txt
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- name: test
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shell: bash
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run: |
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python -m pytest -rsap -x -m "not requires_ase" tests
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- name: make with ase
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shell: bash
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run: |
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pip install ".[ase]"
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- name: test with requires_ase
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shell: bash
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run: |
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python -m pytest -rsap -x -m "requires_ase" tests
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‎.github/workflows/test-macos.yml‎

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name: Testing on macos-latest
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on:
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push:
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pull_request:
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schedule:
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- cron: '0 12 * * 0'
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jobs:
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build:
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runs-on: macOS-latest
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timeout-minutes: 60
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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with:
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python-version: '3.13'
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- name: Install build requirements
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run: |
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brew update
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brew install cmake
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pip install --upgrade -r build_requirements.txt
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- name: make
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shell: bash
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run: |
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pip install .
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- name: Install test requirements & set configuration variables
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run: |
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pip install -r test_requirements.txt
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- name: make test
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shell: bash
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run: |
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python -m pytest -rsap -x -m "not requires_ase" tests
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- name: make
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shell: bash
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run: |
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pip install ".[ase]"
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- name: make test ase
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shell: bash
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run: |
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python -m pytest -rsap -x -m "requires_ase" tests

‎.github/workflows/test-python-versions.yml‎

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name: Testing Python versions on ubuntu-latest
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on:
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schedule:
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- cron: '0 12 * * 0'
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workflow_dispatch: # Allows manual triggering
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env:
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SKBUILD_BUILD_OPTIONS: --verbose
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jobs:
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build:
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runs-on: ubuntu-latest
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timeout-minutes: 60
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strategy:
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matrix:
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python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
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steps:
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- uses: actions/checkout@v4
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- uses: actions/setup-python@v5
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install build requirements
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run: |
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sudo apt-get update
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sudo apt-get install build-essential cmake
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pip install --upgrade -r build_requirements.txt
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- name: make
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shell: bash
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run: |
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pip install .
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- name: Install test requirements & set configuration variables
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run: |
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pip install -r test_requirements.txt
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- name: test
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shell: bash
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run: |
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python -m pytest -rsap -x -m "not requires_ase" tests
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- name: make with ase
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shell: bash
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run: |
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pip install ".[ase]"
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- name: test with requires_ase
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shell: bash
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run: |
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python -m pytest -rsap -x -m "requires_ase" tests

‎casm/tools/calc/commands/status.py‎

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import sys
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import typing
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# Note:
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# The command `casm-calc status` is implemented by `run_status` which requires
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# `casm.project` to be installed. This is a bit odd, because `casm.tools` is a
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# dependency of `casm.project`. At some point `casm-calc status` will be refactored
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# to be a plugin provided by `casm.project`.
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if typing.TYPE_CHECKING:
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import argparse
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‎casm/tools/calc/commands/submit.py‎

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"""Implements ``casm-calc submit ...``"""
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# Note:
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# The command `casm-calc submit` is implemented by `run_submit` which requires
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# `casm.project` to be installed. This is a bit odd, because `casm.tools` is a
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# dependency of `casm.project`. At some point `casm-calc submit` will be refactored
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# to be a plugin provided by `casm.project`.
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def run_submit(args):
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"""Implements ``casm-calc submit ...``

‎pyproject.toml‎

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[project]
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name = "casm-tools"
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version = "1.0a1"
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version = "2.0a1"
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authors = [
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{ name="CASM developers", email="casm-developers@lists.engr.ucsb.edu" },
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]
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"libcasm-mapping>=2.0.1",
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"libcasm-configuration>=2.0.0",
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"numpy",
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"tabulate",
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]
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[project.optional-dependencies]

‎requirements.txt‎

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libcasm-xtal>=2.0.1
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libcasm-mapping>=2.0.1
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libcasm-configuration>=2.0.0
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numpy
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tabulate

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