Installation - Revision history

Miguel Caro at 10:07, 19 July 2021

2021-07-19T10:07:10Z

Miguel Caro at 08:02, 19 July 2021

2021-07-19T08:02:37Z

Miguel Caro at 06:24, 6 May 2021

2021-05-06T06:24:52Z

Miguel Caro: Created page with "'''TurboGAP''' is a code in constant development, and the easiest way to install it is via its Github repository. Since it relies on the '''GAP_turbo''' module, you need to ei..."

2021-05-05T09:50:40Z

Created page with "'''TurboGAP''' is a code in constant development, and the easiest way to install it is via its Github repository. Since it relies on the '''GAP_turbo''' module, you need to ei..."

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'''TurboGAP''' is a code in constant development, and the easiest way to install it is via its Github repository. Since it relies on the '''GAP_turbo''' module, you need to either clone the repo recursively:

<syntaxhighlight lang="bash" line="line">
cd /turbogap/installation/directory # change this to your preferred location
git clone --recursive https://github.com/mcaroba/turbogap
cd turbogap
</syntaxhighlight>

or you need to clone the repos independently:

<syntaxhighlight lang="bash" line="line">
cd /turbogap/installation/directory # change this to your preferred location
git clone https://github.com/mcaroba/turbogap
cd turbogap
git clone https://github.com/libatoms/GAP_turbo src/GAP_turbo
</syntaxhighlight>

After that, edit the <code>Makefile</code> to suit your system. If you have an MPI installation in your system, then use <code>mpif90</code> as compiler to be able to run parallel jobs, otherwise you can use <code>gfortran</code>. The Intel Fortran compiler should also work, and you may be able to squeeze some extra performance compared to <code>gfortran</code>, but we have not tested it extensively. '''TurboGAP''' requires the use of BLAS/LAPACK linear algebra routines. We have tested '''TurboGAP''' to work reliably with the regular Netlib BLAS/LAPACK libraries, as well as OpenBLAS and Intel MKL. The relevant variables you may want to modify in the <code>Makefile</code> are:

<syntaxhighlight lang="makefile" line="line">
F90=gfortran # This is the Fortran compiler
MPIF90=mpif90 # This is an MPI-aware Fortran compiler; it takes priority over F90, comment out if you don't want MPI

# ...

LAPACK_LIB_DIR= # You need to set this if your LAPACK library is not in a standard location

# ....

LIBS=-llapack -lblas # This is how your BLAS and LAPACK libraries are called
# LIBS=-L$(LAPACK_LIB_DIR) -lmkl_gf_lp64 -lmkl_sequential -lmkl_core # if you're using Intel MKL you can use something like this instead
</syntaxhighlight>

Once you have edited you <code>Makefile</code>, build the code (<code>deepclean</code> will clear the directory tree in case of previous attempts at building the code):

<syntaxhighlight lang="bash" line="line">
make deepclean; make
</syntaxhighlight>

← Older revision		Revision as of 10:07, 19 July 2021
Line 54:		Line 54:
	</syntaxhighlight>		</syntaxhighlight>

−	You can obviously change the number of CPU cores to the desired number if you're using MPI support. Note that, to run, '''TurboGAP''' will need an [[input]] ~~file~~, a [[gap_files]] directory with GAP files inside, and an [[XYZ file]].	+	You can obviously change the number of CPU cores to the desired number if you're using MPI support. Note that, to run, '''TurboGAP''' will need an [[input file]], a <code>[[gap_files]]</code> directory with GAP files inside, and an [[XYZ file]]. Check out the [[documentation]] for more info.

← Older revision		Revision as of 06:24, 6 May 2021
Line 37:		Line 37:
	make deepclean; make		make deepclean; make
	</syntaxhighlight>		</syntaxhighlight>
		+
		+	The '''TurboGAP''' binary will be built in the <code>bin/</code> directory. You need to add this directory to your <code>PATH</code>, e.g., by doing
		+
		+	<syntaxhighlight lang="bash" line="line">
		+	echo "export PATH=/turbogap/installation/directory/bin:$PATH" >> ~/.bashrc
		+	source ~/.bashrc
		+	</syntaxhighlight>
		+
		+	Now, you can run '''TurboGAP''' by doing one of these things:
		+
		+	<syntaxhighlight lang="bash" line="line">
		+	turbogap md # performs molecular dynamics
		+	turbogap predict # performs single point calculations; compatible with multiple images in the same XYZ file
		+	mpirun -np 8 turbogap md # runs turbogap md on 8 CPU cores with MPI support
		+	mpirun -np 8 turbogap predict # runs turbogap predict on 8 CPU cores with MPI support
		+	</syntaxhighlight>
		+
		+	You can obviously change the number of CPU cores to the desired number if you're using MPI support. Note that, to run, '''TurboGAP''' will need an [[input]] file, a [[gap_files]] directory with GAP files inside, and an [[XYZ file]].

@@ Line 1: / Line 1: @@
-'''TurboGAP''' is a code in constant development, and the easiest way to install it is via its Github repository. Since it relies on the '''GAP_turbo''' module, you need to either clone the repo recursively:
+'''TurboGAP''' is a code in constant development, and the easiest way to install it is via its Github repository. Since it relies on the '''soap_turbo''' module, you need to either clone the repo recursively:
 <syntaxhighlight lang="bash" line="line">
@@ Line 13: / Line 13: @@
 git clone https://github.com/mcaroba/turbogap
 cd turbogap
-git clone https://github.com/libatoms/GAP_turbo src/GAP_turbo
+git clone https://github.com/libatoms/soap_turbo src/soap_turbo
 </syntaxhighlight>