From 5ad45f63a287a9d080c790ea6521dd3efeeb68ef Mon Sep 17 00:00:00 2001 From: hangeogal Date: Tue, 6 Aug 2024 21:44:32 +0200 Subject: [PATCH 1/2] Added compilation guide for Apple Silicon to README.md. --- README.md | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/README.md b/README.md index 7cae240..0c8ff19 100644 --- a/README.md +++ b/README.md @@ -32,6 +32,26 @@ cmake ../src make -j9 ``` +### For Apple Silicon +``` +brew install make gcc cmake cppunit +``` + +You also have to make sure that you have xCode installed + +``` +xcode-select --install +``` + +Packages are located in a different folder compared to linux + +``` +mkdir build && cd build +cmake -DCMAKE_CXX_FLAGS="-I/opt/homebrew/opt/cppunit/include" ../src +make -j9 +``` + + To test the compilation, run > **Note**: The testsuite contains a HF calculation of benzene using the From 144878c80fef522d8d4073f5f66caea7ecb01119 Mon Sep 17 00:00:00 2001 From: Ivo Filot Date: Sat, 10 Aug 2024 08:41:58 +0200 Subject: [PATCH 2/2] Update README.md --- README.md | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 0c8ff19..47ac0bd 100644 --- a/README.md +++ b/README.md @@ -20,6 +20,8 @@ sets STO-3G and STO-6G are included for atoms up to N=8 (oxygen). ## Compilation +### Linux + Ensure you have all the required packages installed ``` @@ -33,6 +35,9 @@ make -j9 ``` ### For Apple Silicon + +Install the compilation toolchain via [brew](https://brew.sh/). + ``` brew install make gcc cmake cppunit ``` @@ -50,9 +55,10 @@ mkdir build && cd build cmake -DCMAKE_CXX_FLAGS="-I/opt/homebrew/opt/cppunit/include" ../src make -j9 ``` +## Testing - -To test the compilation, run +After compilation, you can test the `hfccc` executable by running the +test suite. > **Note**: The testsuite contains a HF calculation of benzene using the > STO-6g basis set. Since HFCXX is not optimized for speed, running the