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Added missing files
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README.md
19
README.md
@ -57,14 +57,17 @@ library need to be installed manually by the user.
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Installation
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------------
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This script will first download the [Ninja](http://github.com/martine/ninja)
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build tool, and will then run Ninja using the ``install/build.ninja`` file.
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The configuration script will work in the ``install`` directory. It will first
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download into the ``install/Downloads`` directory everything that needs to be
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installed. The building of the dependencies takes place in the ``install/_build``
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directory, and the packages that are being installed can be followed by looking
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at the log files in this directory. When a package was successfully installed,
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a ``*.ok`` file is created and the log file is deleted.
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The ``make.config`` file contains compiler specific parameters.
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The ``configure.sh`` script will first download the
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[Ninja](http://github.com/martine/ninja) build tool, and will then run Ninja
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using the ``install/build.ninja`` file. The configuration script will work in
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the ``install`` directory. It will first download into the
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``install/Downloads`` directory everything that needs to be installed. The
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building of the dependencies takes place in the ``install/_build`` directory,
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and the packages that are being installed can be followed by looking at the log
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files in this directory. When a package was successfully installed, a ``*.ok``
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file is created and the log file is deleted.
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Before using or compiling QMC=Chem, environment variables need to be loaded. The
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environment variables are located in the ``qmcchemrc`` file:
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@ -44,7 +44,7 @@ rule clean
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# put all files of PROPERTIES here
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# --------------------------------
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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
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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
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# EZFIO
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# -----
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25
make.config
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25
make.config
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@ -0,0 +1,25 @@
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# CPU type
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## ALIGNMENT
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CPU_TYPE=-axSSSE3,SSE4.2,AVX,CORE-AVX2 # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
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#CPU_TYPE="-axCORE-AVX2,SSE4.2,SSE2" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
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#CPU_TYPE="-xAVX" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
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#CPU_TYPE="-xCORE-AVX2" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
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#CPU_TYPE="-xSSE4.2" # [ CORE-AVX2 | CORE-AVX-I | AVX | SSE4.2 ]
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# Array alignment (Bytes)
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ALIGN="32"
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## FORTRAN compiler
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FC="ifort"
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NINJA="ninja"
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FCFLAGS="-O2 -g -ip -ftz -finline ${CPU_TYPE}" #-traceback
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LIB="-mkl=sequential"
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## IRPF90
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IRPF90="${QMCCHEM_PATH}/bin/irpf90"
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IRPF90_FLAGS="--align=${ALIGN} ${IRPF90_FLAGS}"
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export FC NINJA FCFLAGS LIB IRPF90 IRPF90_FLAGS
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