LCPQ/qmcchem
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Anthony Scemama 2015-12-20 01:16:32 +01:00
parent 6eb9a00101
commit deb83a98bd
3 changed files with 37 additions and 9 deletions
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19
README.md
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@ -57,14 +57,17 @@ library need to be installed manually by the user.
Installation Installation
------------ ------------
This script will first download the [Ninja](http://github.com/martine/ninja) The ``make.config`` file contains compiler specific parameters.
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 The ``configure.sh`` script will first download the
download into the ``install/Downloads`` directory everything that needs to be [Ninja](http://github.com/martine/ninja) build tool, and will then run Ninja
installed. The building of the dependencies takes place in the ``install/_build`` using the ``install/build.ninja`` file. The configuration script will work in
directory, and the packages that are being installed can be followed by looking the ``install`` directory. It will first download into the
at the log files in this directory. When a package was successfully installed, ``install/Downloads`` directory everything that needs to be installed. The
a ``*.ok`` file is created and the log file is deleted. 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 Before using or compiling QMC=Chem, environment variables need to be loaded. The
environment variables are located in the ``qmcchemrc`` file: environment variables are located in the ``qmcchemrc`` file:

2
build.ninja
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@ -44,7 +44,7 @@ rule clean
# put all files of PROPERTIES here # 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 # EZFIO
# ----- # -----

25
make.config Normal file
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@ -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