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wolearyc committed Aug 3, 2024
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1 change: 0 additions & 1 deletion .github/workflows/publish-to-test-pypi.yml
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gh release upload
'${{ github.ref_name }}' dist/**
--repo '${{ github.repository }}'
2 changes: 1 addition & 1 deletion .github/workflows/python-package.yml
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strategy:
fail-fast: false
matrix:
python-version: ["3.11", "3.12"]
python-version: ["3.10", "3.11", "3.12"]

steps:
- uses: actions/checkout@v4
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2 changes: 1 addition & 1 deletion README.md
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**ramannoodle** helps you calculate Raman spectra from first-principles calculations.

> [!NOTE]
> **This software is currently being completely overhauled.** Check out the `legacy` branch for the old (and functional!) version.
> **This API is currently in alpha.**
ramannoodle is built from the ground up with the goals of being:

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14 changes: 5 additions & 9 deletions setup.py
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setup(
name='ramannoodle',
version='1.0',
description='Calculated Raman spectra from MD',
long_description='',
version='1.0.0-alpha',
description='Raman spectra from first principles calculations.',
long_description='Raman spectra from first principles calculations. Supports VASP.',
author="Willis O'Leary",
author_email='wolearyc@mit.edu',
license='TODO',
author_email='wolearyc@gmail.com',
license='MIT',
packages=['ramannoodle'],
zip_safe=False,
install_requires=[
'numpy',
'scipy',
'matplotlib',
'ase',
'phonopy',
'spglib',
'tabulate',
],
)

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