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Prepare first release (#39)
* Prepare first release - Added a workflow for automatic tagging with [Palisade](https://github.com/lightspeed/palisade/blob/master/doc/usage.md) - Added `.zenodo.json` - `__version__` is properly set according to contents of `VERSION` - The version of MRCPP can be retrieved from Python by calling `mrcpp_version()`
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‎.github/workflows/build-test.yml‎

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push:
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branches:
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- master
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- release/*
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pull_request:
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branches:
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- master
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- release/*
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release:
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types:
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- created

‎.github/workflows/palisade.yml‎

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on: [push]
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name: Release VAMPyR
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jobs:
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release:
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runs-on: ubuntu-latest
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if: contains(github.ref, 'refs/heads/release')
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steps:
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- uses: actions/checkout@v2
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- name: Releases via Palisade
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run: |
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docker run --rm --name palisade -v $(pwd):/workspace -e GITHUB_TOKEN -e GITHUB_REF -e GITHUB_REPOSITORY --workdir /workspace lightspeedhq/palisade palisade github-action
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env:
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GITHUB_TOKEN: ${{ secrets.GH_TOKEN }}

‎.zenodo.json‎

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{
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"title": "VAMPyR: Very Accurate Multiresolution Python Routines",
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"access_right": "open",
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"license": {
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"id": "LGPL-3.0"
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},
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"creators": [
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{
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"affiliation": "Hylleraas Centre for Quantum Molecular Sciences, UiT - The Arctic University of Norway",
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"name": "Bjorgve, Magnar"
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}
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],
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"contributors": [
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{
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"type": "Other",
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"name": "Di Remigio, Roberto"
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},
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{
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"type": "Other",
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"name": "Jensen, Stig Rune"
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},
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{
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"type": "Other",
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"name": "Battistella, Evelin"
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}
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]
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}

‎CHANGELOG.md‎

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# Change Log
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All notable changes to this project will be documented in this file.
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The format is based on [Keep a Changelog], and this project adheres to [Semantic Versioning].
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## [Unreleased]
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First release of the Very Accurate Multiresolution Python Routines ([VAMPyR])
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package. VAMPyR contains Python bindings to the [MRCPP] library, generated
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through [pybind11].
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VAMPyR is developed at the [Hylleraas Centre for Quantum Molecular Sciences] at
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[UiT - The Arctic University of Norway].
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The project was initiated by Magnar Bjørgve (@bjorgve), with contributions from
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Evelin Battistella (@evelinbatt), Stig Rune Jense (@stigrj), and Roberto Di
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Remigio (@robertodr)
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[Unreleased]: https://github.com/MRChemSoft/vampyr
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[0.1.0]: https://github.com/MRChemSoft/vampyr/releases/tag/v0.1.0
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[Keep a Changelog]: https://keepachangelog.com/en/1.0.0/
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[Semantic Versioning]: https://semver.org/spec/v2.0.0.html
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[VAMPyR]: https://github.com/MRChemSoft/vampyr
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[MRCPP]: https://mrcpp.readthedocs.io
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[pybind11]: https://pybind11.readthedocs.io
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[Hylleraas Centre for Quantum Molecular Sciences]: https://www.mn.uio.no/hylleraas/english/
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[UiT - The Arctic University of Norway]: http://en.uit.no/

‎VERSION‎

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0.1.0

‎cmake/custom/doxygen.cmake‎

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‎cmake/custom/main.cmake‎

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# read PROGRAM_VERSION from file
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if(EXISTS "${PROJECT_SOURCE_DIR}/VERSION")
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file(READ "${PROJECT_SOURCE_DIR}/VERSION" PROGRAM_VERSION)
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string(STRIP "${PROGRAM_VERSION}" PROGRAM_VERSION)
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else()
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message(FATAL_ERROR "File ${PROJECT_SOURCE_DIR}/VERSION not found")
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endif()
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if(NOT DEFINED PYMOD_INSTALL_LIBDIR)
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message(STATUS "Setting (unspecified) option PYMOD_INSTALL_LIBDIR: python")
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set(PYMOD_INSTALL_LIBDIR "python" CACHE STRING "Location within lib to which Python modules are installed" FORCE)

‎vampyr/CMakeLists.txt‎

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else()
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set(_RPATH "\$ORIGIN/${_rel}")
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endif()
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file(MAKE_DIRECTORY ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR})
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# configure __init__.py
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configure_file(
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${CMAKE_CURRENT_SOURCE_DIR}/__init__.py.in
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${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}/__init__.py
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@ONLY
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)
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set_target_properties(_vampyr
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PROPERTIES
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MACOSX_RPATH ON
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PREFIX "${PYTHON_MODULE_PREFIX}"
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SUFFIX "${PYTHON_MODULE_EXTENSION}"
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LIBRARY_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}
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RESOURCE "${CMAKE_CURRENT_SOURCE_DIR}/__init__.py"
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RESOURCE "${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}/__init__.py"
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)
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# Create symlinks into build tree
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file(MAKE_DIRECTORY ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR})
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foreach(_f __init__.py)
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file(
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CREATE_LINK
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${CMAKE_CURRENT_SOURCE_DIR}/${_f}
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${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}/${_f}
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SYMBOLIC
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)
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endforeach()
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install(
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TARGETS
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_vampyr

‎vampyr/__init__.py‎

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‎vampyr/__init__.py.in‎

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from ._vampyr import *
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__version__ = "@PROGRAM_VERSION@"

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