added documentation for ifort and mkl builds

readme.md

@@ -8,14 +8,14 @@ total 4
 drwxr-xr-x 3 graffy spm 4096 févr. 20 13:51 molscat_14.git
 ```
 
-create a directory for the build:
+### create a directory for the build:
 
 ```sh
 graffy@graffy-ws2:~/work/saboi$ mkdir molscat_14.build
 graffy@graffy-ws2:~/work/saboi$ cd molscat_14.build/
 ```
 
-configure the build 
+### configure the build 
 
 ```sh
 graffy@graffy-ws2:~/work/saboi/molscat_14.build$ cmake ../molscat_14.git/
@@ -68,7 +68,43 @@ Fortran compiler: gfortran
 
 This created the makefile [~/work/saboi/molscat_14.build/Makefile].
 
-Build the `moscat` executable using the makefile [~/work/saboi/molscat_14.build/Makefile]
+
+#### useful configure options
+
+
+##### Use a specific compiler
+
+cmake option: `-DCMAKE_Fortran_COMPILER=<compiler>`
+
+Where `<compiler>` is your fortran compiler executable e.g.:
+
+- `gfortran`
+- `gfortran-8`
+- `ifort`
+- `ifx`
+
+##### Use a specific BLAS/LAPACK library
+
+cmake option: `-DBLA_VENDOR=<BLAS_LIB> `
+
+Where `<BLAS_LIB>` is your BLAS library e.g.:
+
+- `OpenBLAS`
+- `Intel10_64lp`
+- `Apple`
+
+see CMake [BLAS/LAPACK VENDORS](https://cmake.org/cmake/help/latest/module/FindBLAS.html#blas-lapack-vendors) for a full list of supported libraries
+
+##### Choose a build type
+
+cmake option: `-DCMAKE_BUILD_TYPE=<build_type>`
+
+Where `<build_type>` is one of:
+
+- `Debug`: useful for debugging (eg using `gdb`)
+- `Release`: (optimize options are turned on)
+
+### Build the `moscat` executable using the makefile [~/work/saboi/molscat_14.build/Makefile]
 
 ```sh
 graffy@graffy-ws2:~/work/saboi/molscat_14.build$ make
@@ -93,6 +129,17 @@ Warning: Named COMMON block ‘memory’ at (1) shall be of the same size as els
 [100%] Built target molscat
 ```
 
+### ifort and mkl on alambix cheatsheet
+
+```sh
+graffy@alambix-frontal:/opt/ipr/cluster/work.local/graffy/saboi$ git clone https://git.ipr.univ-rennes.fr/saboi/molscat_14.git ./molscat_14.git
+graffy@alambix-frontal:/opt/ipr/cluster/work.local/graffy/saboi$ mkdir molscat_14.build
+graffy@alambix-frontal:/opt/ipr/cluster/work.local/graffy/saboi$ cd molscat_14.build
+graffy@alambix-frontal:/opt/ipr/cluster/work.local/graffy/saboi/molscat_14.build$ module load compilers/ifort/latest
+graffy@alambix-frontal:/opt/ipr/cluster/work.local/graffy/saboi/molscat_14.build$ cmake -DCMAKE_Fortran_COMPILER=ifx -DBLA_VENDOR=Intel10_64lp -DCMAKE_BUILD_TYPE=Release ../molscat_14.git/
+graffy@alambix-frontal:/opt/ipr/cluster/work.local/graffy/saboi/molscat_14.build$ make
+```
+
 ## how to run 
 
 ```sh