@@ -59,24 +56,21 @@ set(BUILD_PYTHON ON CACHE BOOL "")
set(BUILD_PARAMS ON CACHE BOOL "")
```
Here the `-O3` flag is for optimizations, it is recommended to stay as `-O3` or `-O2`, but it can be changed to match compiler requirements.
When building Boost from source (`EXTERNAL_BOOST OFF`) the number of processes used when building Boost may be set using the
`BOOST_BUILD_N_PROCS` flag in CMake. For example, to build Boost using 4 processes, the following flag should be included in the
`initial_config.cmake` file:
Because we want to build with the python bindings in this example and assuming there is no preexisting python environment, we need to first create/activate it.
For this example we will use `conda`, but standard python installations or virtual environments are also possible.
This flag will have no effect when linking against external boost, i.e. `EXTERNAL_BOOST ON`.
Now we can install `SISSO++` using `initial_config.cmake` and the following commands (this assumes gnu compiler and MKL are used, if you are using a different compiler/BLAS library change the flags to the relevant directories)
To install `SISSO++` using `initial_config.cmake` run the following commands (this assumes gnu compiler and MKL are used, if you are using a different compiler/BLAS library change the flags to the relevant directories)
```
```bash
export MKLROOT=/path/to/mkl/
export BOOST_ROOT=/path/to/boost
cd ~/SISSO++/main directory
cd ~/cpp_sisso/
mkdir build/;
cd build/;
...
...
@@ -87,6 +81,118 @@ make install
Once all the commands are run `SISSO++` should be in the `~/SISSO++/main directory/bin/` directory.
### Install the Binary Without the Python Bindings
#### Install the Binary Without the Python Bindings
To install only the `SISSO++` executable repeat the same commands as above but set `USE_PYTHON` in `initial_config.cmake` to `OFF`.
#### Testing the Compilation
To test the compilation of `SISSO++` run `make test` and you should get the following output
