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‎.github/workflows/clippy.yml‎

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name: code style and linting checks
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on:
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push:
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branches:
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- main
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pull_request:
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jobs:
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rustfmt:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: rustfmt
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run: cargo fmt --all -- --check
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clippy:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: clippy
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run: cargo clippy --all-targets --all-features -- -D warnings

‎.github/workflows/release-plz.yml‎

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name: Release-plz
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permissions:
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pull-requests: write
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contents: write
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on:
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workflow_dispatch:
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jobs:
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# Release unpublished packages.
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release-plz-release:
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name: Release-plz release
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runs-on: ubuntu-latest
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permissions:
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contents: write
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steps:
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- name: Checkout repository
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uses: actions/checkout@v4
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with:
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fetch-depth: 0
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- name: Install Rust toolchain
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uses: dtolnay/rust-toolchain@stable
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- name: Run release-plz
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uses: release-plz/[email protected]
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with:
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command: release
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env:
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GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
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CARGO_REGISTRY_TOKEN: ${{ secrets.CARGO_REGISTRY_TOKEN }}

‎.github/workflows/test-dftd4-src.yml‎

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name: test-dftd4-src
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on:
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push:
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branches: [main]
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pull_request:
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branches: [main]
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jobs:
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build-static:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: run tests directly
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run: |
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cd dftd4-src
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export DFTD4_SRC_DEV=1
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cargo test --test "*" -vv --features="build_from_source static" -- --nocapture
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build-dynamic:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: run tests directly
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run: |
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cd dftd4-src
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cargo test --test "*" -vv --features="build_from_source" -- --nocapture
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external-static:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- uses: conda-incubator/setup-miniconda@v3
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- name: run tests directly
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run: |
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cd dftd4-src
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conda install dftd4-python -c conda-forge
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ls /usr/share/miniconda/lib
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/share/miniconda/lib
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export DFTD4_SRC_DEV=1
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cargo test --test "*" -vv --features="static" -- --nocapture
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external-dynamic:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- uses: conda-incubator/setup-miniconda@v3
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- name: run tests directly
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run: |
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cd dftd4-src
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conda install dftd4-python -c conda-forge
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ls /usr/share/miniconda/lib
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/share/miniconda/lib
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cargo test --test "*" -vv -- --nocapture

‎.github/workflows/test-dftd4.yml‎

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name: test-dftd4
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on:
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push:
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branches: [main]
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pull_request:
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branches: [main]
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jobs:
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test-from-miniconda:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- uses: conda-incubator/setup-miniconda@v3
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- name: run tests directly
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run: |
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cd dftd4
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conda install dftd4-python -c conda-forge
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ls /usr/share/miniconda/lib
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/share/miniconda/lib
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export DFTD4_DEV=1
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cargo test
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cargo test --examples

‎.gitignore‎

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tmp*
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tmp
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profile
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lcov.info
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tarpaulin-report.html
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/coverage/
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.vscode
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.idea
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book
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*.npy
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# bindgen
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blas_bindgen.h
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# Generated by Cargo
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# will have compiled files and executables
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debug/
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target/
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build/
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# Remove Cargo.lock from gitignore if creating an executable, leave it for libraries
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# More information here https://doc.rust-lang.org/cargo/guide/cargo-toml-vs-cargo-lock.html
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Cargo.lock
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# These are backup files generated by rustfmt
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**/*.rs.bk
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# MSVC Windows builds of rustc generate these, which store debugging information
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*.pdb
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# Python scripts
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.ipynb_checkpoints/
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__pycache__/
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*.pyc

‎Cargo.toml‎

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[workspace]
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resolver = "2"
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members = [
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"dftd4",
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]
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[workspace.package]
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edition = "2021"
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version = "0.1.0"
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description = "dftd4 FFI bindings, wrappers and build-from-source"
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repository = "https://github.com/RESTGroup/dftd4-rs"
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keywords = ["ffi", "chemistry"]
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categories = ["science"]
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license = "LGPL-3.0"
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[workspace.dependencies]

‎LICENSE-LGPL‎

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GNU LESSER GENERAL PUBLIC LICENSE
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Version 3, 29 June 2007
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Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
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Everyone is permitted to copy and distribute verbatim copies
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of this license document, but changing it is not allowed.
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This version of the GNU Lesser General Public License incorporates
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the terms and conditions of version 3 of the GNU General Public
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License, supplemented by the additional permissions listed below.
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0. Additional Definitions.
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As used herein, "this License" refers to version 3 of the GNU Lesser
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General Public License, and the "GNU GPL" refers to version 3 of the GNU
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General Public License.
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"The Library" refers to a covered work governed by this License,
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other than an Application or a Combined Work as defined below.
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An "Application" is any work that makes use of an interface provided
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by the Library, but which is not otherwise based on the Library.
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Defining a subclass of a class defined by the Library is deemed a mode
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of using an interface provided by the Library.
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A "Combined Work" is a work produced by combining or linking an
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Application with the Library. The particular version of the Library
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with which the Combined Work was made is also called the "Linked
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Version".
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The "Minimal Corresponding Source" for a Combined Work means the
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Corresponding Source for the Combined Work, excluding any source code
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for portions of the Combined Work that, considered in isolation, are
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based on the Application, and not on the Linked Version.
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The "Corresponding Application Code" for a Combined Work means the
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object code and/or source code for the Application, including any data
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and utility programs needed for reproducing the Combined Work from the
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Application, but excluding the System Libraries of the Combined Work.
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1. Exception to Section 3 of the GNU GPL.
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You may convey a covered work under sections 3 and 4 of this License
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without being bound by section 3 of the GNU GPL.
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2. Conveying Modified Versions.
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If you modify a copy of the Library, and, in your modifications, a
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facility refers to a function or data to be supplied by an Application
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that uses the facility (other than as an argument passed when the
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facility is invoked), then you may convey a copy of the modified
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version:
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a) under this License, provided that you make a good faith effort to
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ensure that, in the event an Application does not supply the
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function or data, the facility still operates, and performs
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b) under the GNU GPL, with none of the additional permissions of
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this License applicable to that copy.
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3. Object Code Incorporating Material from Library Header Files.
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The object code form of an Application may incorporate material from
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a header file that is part of the Library. You may convey such object
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material is not limited to numerical parameters, data structure
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Library is used in it and that the Library and its use are
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d) Do one of the following:
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License, and the Corresponding Application Code in a form
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recombine or relink the Application with a modified version of
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manner specified by section 6 of the GNU GPL for conveying
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e) Provide Installation Information, but only if you would otherwise
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be required to provide such information under section 6 of the
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GNU GPL, and only to the extent that such information is
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necessary to install and execute a modified version of the
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Combined Work produced by recombining or relinking the
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Application with a modified version of the Linked Version. (If
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you use option 4d0, the Installation Information must accompany
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the Minimal Corresponding Source and Corresponding Application
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Code. If you use option 4d1, you must provide the Installation
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Information in the manner specified by section 6 of the GNU GPL
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for conveying Corresponding Source.)
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5. Combined Libraries.
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You may place library facilities that are a work based on the
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Library side by side in a single library together with other library
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facilities that are not Applications and are not covered by this
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License, and convey such a combined library under terms of your
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choice, if you do both of the following:
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a) Accompany the combined library with a copy of the same work based
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on the Library, uncombined with any other library facilities,
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b) Give prominent notice with the combined library that part of it
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is a work based on the Library, and explaining where to find the
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accompanying uncombined form of the same work.
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6. Revised Versions of the GNU Lesser General Public License.
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The Free Software Foundation may publish revised and/or new versions
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of the GNU Lesser General Public License from time to time. Such new
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versions will be similar in spirit to the present version, but may
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differ in detail to address new problems or concerns.
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Each version is given a distinguishing version number. If the
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of the GNU Lesser General Public License "or any later version"
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applies to it, you have the option of following the terms and
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conditions either of that published version or of any later version
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published by the Free Software Foundation. If the Library as you
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received it does not specify a version number of the GNU Lesser
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General Public License, you may choose any version of the GNU Lesser
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‎dftd4-src/Cargo.toml‎

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[package]
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name = "dftd4-src"
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description = "dftd4 build-from-source or library selection"
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readme = "readme.md"
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version.workspace = true
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edition.workspace = true
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repository.workspace = true
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keywords.workspace = true
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categories.workspace = true
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license.workspace = true
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[dev-dependencies]
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dftd4 = { path = "../dftd4" }
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[build-dependencies]
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cmake = { version = "0.1" }
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[features]
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build_from_source = []
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static = []

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