From deb83a98bd8a7d5fbd853fe7156c953a2c30bb4d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 20 Dec 2015 01:16:32 +0100 Subject: [PATCH] Added missing files --- README.md | 19 +++++++++++-------- build.ninja | 2 +- make.config | 25 +++++++++++++++++++++++++ 3 files changed, 37 insertions(+), 9 deletions(-) create mode 100644 make.config diff --git a/README.md b/README.md index 5eb562e..a745df7 100644 --- a/README.md +++ b/README.md @@ -57,14 +57,17 @@ library need to be installed manually by the user. Installation ------------ -This script will first download the [Ninja](http://github.com/martine/ninja) -build tool, and will then run Ninja using the ``install/build.ninja`` file. -The configuration script will work in the ``install`` directory. It will first -download into the ``install/Downloads`` directory everything that needs to be -installed. The building of the dependencies takes place in the ``install/_build`` -directory, and the packages that are being installed can be followed by looking -at the log files in this directory. When a package was successfully installed, -a ``*.ok`` file is created and the log file is deleted. +The ``make.config`` file contains compiler specific parameters. + +The ``configure.sh`` script will first download the +[Ninja](http://github.com/martine/ninja) build tool, and will then run Ninja +using the ``install/build.ninja`` file. The configuration script will work in +the ``install`` directory. It will first download into the +``install/Downloads`` directory everything that needs to be installed. The +building of the dependencies takes place in the ``install/_build`` directory, +and the packages that are being installed can be followed by looking at the log +files in this directory. When a package was successfully installed, a ``*.ok`` +file is created and the log file is deleted. Before using or compiling QMC=Chem, environment variables need to be loaded. The environment variables are located in the ``qmcchemrc`` file: diff --git a/build.ninja b/build.ninja index ec8597b..500d193 100644 --- a/build.ninja +++ b/build.ninja @@ -44,7 +44,7 @@ rule clean # put all files of PROPERTIES here # -------------------------------- -build ezfio_config/properties.config: build_properties_config | src/PROPERTIES/density.irp.f src/PROPERTIES/properties.irp.f src/PROPERTIES/properties_energy.irp.f src/PROPERTIES/voronoi.irp.f src/PROPERTIES/properties_general.irp.f scripts/create_properties_python.py || src/IRPF90_temp/build.ninja +build ezfio_config/properties.config: build_properties_config | scripts/create_properties_python.py src/PROPERTIES/properties.irp.f src/PROPERTIES/properties_energy.irp.f src/PROPERTIES/properties_general.irp.f || src/IRPF90_temp/build.ninja # EZFIO # ----- diff --git a/make.config b/make.config new file mode 100644 index 0000000..9a4c152 --- /dev/null +++ b/make.config @@ -0,0 +1,25 @@ +# CPU type + +## ALIGNMENT + +CPU_TYPE=-axSSSE3,SSE4.2,AVX,CORE-AVX2 # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ] +#CPU_TYPE="-axCORE-AVX2,SSE4.2,SSE2" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ] +#CPU_TYPE="-xAVX" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ] +#CPU_TYPE="-xCORE-AVX2" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ] +#CPU_TYPE="-xSSE4.2" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ] + +# Array alignment (Bytes) +ALIGN="32" + +## FORTRAN compiler +FC="ifort" +NINJA="ninja" +FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback +LIB="-mkl=sequential" + +## IRPF90 +IRPF90="${QMCCHEM_PATH}/bin/irpf90" +IRPF90_FLAGS="--align=${ALIGN} ${IRPF90_FLAGS}" + +export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS +