├── .github
    └── workflows
    │   └── install.yml
├── LICENSE
├── README.md
└── multiwfn.rb


/.github/workflows/install.yml:
--------------------------------------------------------------------------------
 1 | name: install
 2 | 
 3 | on: 
 4 |   workflow_dispatch:
 5 |   push:
 6 |     branches: [main]
 7 |   pull_request:
 8 |     branches: [main]
 9 |   schedule:
10 |     - cron: '0 0 * * 0'
11 | 
12 | jobs:
13 |   install:
14 |     runs-on: macos-latest
15 |     steps:
16 |     - name: Checkout
17 |       uses: actions/checkout@v4
18 | 
19 |     - name: Install
20 |       run: |
21 |         brew install --formula --HEAD multiwfn.rb --with-openmp --verbose
22 | 


--------------------------------------------------------------------------------
/LICENSE:
--------------------------------------------------------------------------------
 1 | MIT License
 2 | 
 3 | Copyright (c) 2022 Kjell Jorner
 4 | 
 5 | Permission is hereby granted, free of charge, to any person obtaining a copy
 6 | of this software and associated documentation files (the "Software"), to deal
 7 | in the Software without restriction, including without limitation the rights
 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
 9 | copies of the Software, and to permit persons to whom the Software is
10 | furnished to do so, subject to the following conditions:
11 | 
12 | The above copyright notice and this permission notice shall be included in all
13 | copies or substantial portions of the Software.
14 | 
15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
21 | SOFTWARE.
22 | 


--------------------------------------------------------------------------------
/README.md:
--------------------------------------------------------------------------------
 1 | # homebrew-multiwfn
 2 | 
 3 | A homebrew formula for Multiwfn.
 4 | 
 5 | You can install `multiwfn` with the following command. It can take quite a while to compile.
 6 | 
 7 | ```
 8 | brew install --HEAD digital-chemistry-laboratory/multiwfn/multiwfn
 9 | ```
10 | 
11 | To add OpenMP support, use instead
12 | 
13 | ```
14 | brew tap digital-chemistry-laboratory/multiwfn
15 | brew install --HEAD multiwfn --with-openmp
16 | ```
17 | 
18 | To upgrade to the latest version, run `brew upgrade multiwfn --fetch-HEAD`
19 | 
20 | A copy of settings.ini is installed. To use it, set environment variable `Multiwfnpath=${HOMEBREW_PREFIX}/etc/multiwfn`. If you want to keep the config file between upgrades, copy it to for example `~/.config/multiwfn/` and point `Multiwfnpath` there instead.
21 | 


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/multiwfn.rb:
--------------------------------------------------------------------------------
 1 | class Multiwfn < Formula
 2 |   desc "A Multifunctional Wavefunction Analyzer"
 3 |   homepage "http://sobereva.com/multiwfn/"
 4 |   head "https://github.com/digital-chemistry-laboratory/multiwfn-mac-build.git", branch: "source_dist"
 5 |   license :cannot_represent
 6 | 
 7 |   desc "A copy of settings.ini is installed. To use it, set environment variable Multiwfnpath=${HOMEBREW_PREFIX}/etc/multiwfn."
 8 | 
 9 |   option "with-openmp", "Builds with OpenMP support."
10 | 
11 |   depends_on "cmake" => :build
12 |   depends_on "pkg-config" => :build
13 |   depends_on "gcc"
14 |   depends_on "openblas"
15 |   depends_on "flint"
16 |   fails_with :clang
17 | 
18 |   def install
19 |     cmake_args = std_cmake_args
20 |     if build.with? "openmp"
21 |       cmake_args << "-DWITH_OpenMP=ON"
22 |     end
23 |     system "cmake", "-S", ".", "-B", "build", *cmake_args
24 |     system "cmake", "--build", "build"
25 |     system "cmake", "--install", "build"
26 |   end
27 | 
28 |   test do
29 |     system "expect", "-c", "'spawn multiwfn; send \\003;'"
30 |   end
31 | end
32 | 


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