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GRASP - The General-purpose Relativistic Atomic Structure Package

Tests

The General-purpose Relativistic Atomic Structure Package (GRASP) is a set of Fortran 90 programs for performing fully-relativistic electron structure calculations of atoms.

Installation

Please note: The installation instructions here are for the development version on the master branch.

To install the latest published release (2018-12-03), go to the "Releases" page, download the tarball from there and refer to the instructions in the README in the tarball.

To compile and install GRASP, first clone this Git repository:

git clone https://github.com/compas/grasp.git

There are two ways to build GRASP: either via CMake or via the Makefiles in the source tree. Either works and you end up with the GRASP binaries in the bin/ directory.

CMake is the recommended way to build GRASP. The Makefile-based workflow is still there to make smoother to transition from Makefiles to a modern build system.

CMake-based build

The first step with CMake is to create a separate out-of-source build directory. The configure.sh script can do that for you:

cd grasp/ && ./configure.sh

This will create a build/ directory with the default Release build configuration. However, configure.sh is just a simple wrapper around a cmake call and if you need more control over the build, you can always invoke cmake yourself (see CMake documentation for more information).

To then compile GRASP, you need to go into the out-of-source build directory and simply call make:

cd build/ && make install

Remarks:

  • Running make install instructs CMake to actually install the resulting binaries into the conventional bin/ directory at the root of the repository.

    When you run just make, the resulting binaries will end up under the build/ directory (specifically in build/bin/). This is useful when developing and debugging, as it allows you to compile many versions of the binaries from the same source tree with different compilation options (e.g. build with debug symbols enabled) by using several out of source build directories.

  • With CMake, GRASP also supports parallel builds, which can be enabled by passing the -j option to make (e.g. make -j4 install to build with four processes).

  • The CMake-based build allows running the (non-comprehensive) test suite by calling ctest in the build/ directory. The configuration and source files for the tests are under test//

Makefile-based build

The legacy Makefile-based build can be performed by simply calling the make in the top level directory:

make

In this case, the compilation of each of the libraries and programs happens in their respective directory under src/ and the build artifacts are stored in the source tree. The resulting binaries and libraries will directly get installed under the bin/ and lib/ directories.

To build a specific library or binary you can pass the path to the source directory as the Make target:

# build libmod
make src/lib/libmod
# build the rci_mpi binary
make src/appl/rci90_mpi

Note that any necessary library dependencies will also get built automatically.

WARNING: the Makefiles do not know about the dependencies between the source files, so parallel builds (i.e. calling make with the -j option) does not work.

Customizing the build

By default the Makefile is designed to use gfortran. The variables affecting GRASP builds are defined and documented at the beginning of the Makefile.

For the user it should never be necessary to modify the Makefile itself. Rather, a Make.user file can be create next to the main Makefile where the build variables can be overridden. E.g. to use the Intel Fortran compiler instead, you may want to create the following Make.user file:

export FC = ifort
export FC_FLAGS = -O3 -save -mkl=sequential
export FC_LD =
export FC_MPI = mpiifort
export OMPI_FC=${FC}

where -mkl=sequential should be set depending on what version of ifort you have access to.

Alternatively, to customize the GNU gfortran build to e.g. use a specific version of the compiler, you can create a Make.user file such as

export FC = gfortran-9
export FC_FLAGS = -O3 -fno-automatic
export FC_LD =
export FC_MPI= mpifort
export OMPI_FC=${FC}

To set up a linker search path for the BLAS or LAPACK libraries you can set FC_LD as follows:

export FC_LD = -L /path/to/blas

The repository also contains the Make.user.gfortran and Make.user.ifort files, which can be used as templates for your own Make.user file.

About GRASP

This version of GRASP is a major revision of the previous GRASP2K package by P. Jonsson, G. Gaigalas, J. Bieron, C. Froese Fischer, and I.P. Grant Computer Physics Communication, 184, 2197 - 2203 (2013) written in FORTRAN 77 style with COMMON and using Cray pointers for memory management. The present version is a FORTRAN95 translation using standard FORTRAN for memory management. In addition, COMMONS have been replaced with MODULES, with some COMMONS merged. Some algorithms have been changed to improve performance for large cases and efficiently.

The previous package, was an extension and modification of GRASP92 by Farid Parpia, Charlotte Froese Fischer, and Ian Grant. Computer Physics Communication, 94, 249-271 (1996).

This version of GRASP has been published in:

C. Froese Fischer, G. Gaigalas, P. Jönsson, J. Bieroń, "GRASP2018 — a Fortran 95 version of the General Relativistic Atomic Structure Package", Computer Physics Communications, 237, 184-187 (2018), https://doi.org/10.1016/j.cpc.2018.10.032

Development of this package was performed largely by:

email
Charlotte Froese Fischer cff@cs.ubc.ca
Gediminas Gaigalas Gediminas.Gaigalas@tfai.vu.lt
Per Jönsson per.jonsson@mau.se
Jacek Bieron jacek.bieron@uj.edu.pl

Supporters include:

email
Jörgen Ekman jorgen.ekman@mah.se
Ian Grant ian.grant@maths.ox.ac.uk

The GitHub repository is maintained by:

email
Jon Grumer jon.grumer@physics.uu.se

Please contact the repository manager should you have any questions with regards to bugs or the general development procedure. Contact the leading developer for specific questions related to a certain code.

Structure of the Package

The package has the structure shown below where executables, after successful compilation, reside in the bin directory. Compiled libraries are in the lib directory. Scripts for example runs and case studies are in folders under grasptest. Source code is in the src directory and divided into applications in the appl directory, libraries in the lib directory and tools in the tool directory.

   |-bin
   |-grasptest
   |---case1
   |-----script
   |---case1_mpi
   |-----script
   |-----tmp_mpi
   |---case2
   |-----script
   |---case2_mpi
   |-----script
   |-----tmp_mpi
   |---case3
   |-----script
   |---example1
   |-----script
   |---example2
   |-----script
   |---example3
   |-----script
   |---example4
   |-----script
   |-------tmp_mpi
   |---example5
   |-----script
   |-lib
   |-src
   |---appl
   |-----HF
   |-----jj2lsj90
   |-----jjgen90
   |-----rangular90
   |-----rangular90_mpi
   |-----rbiotransform90
   |-----rbiotransform90_mpi
   |-----ris4
   |-----rci90
   |-----rci90_mpi
   |-----rcsfgenerate90
   |-----rcsfinteract90
   |-----rcsfzerofirst90
   |-----rdensity
   |-----rhfs90
   |-----rhfszeeman95
   |-----rmcdhf90
   |-----rmcdhf90_mpi
   |-----rmcdhf90_mem
   |-----rmcdhf90_mem_mpi
   |-----rnucleus90
   |-----rtransition90
   |-----rtransition90_phase
   |-----rtransition90_mpi
   |-----rwfnestimate90
   |-----sms90
   |---lib
   |-----lib9290
   |-----libdvd90
   |-----libmcp90
   |-----libmod
   |-----librang90
   |-----mpi90
   |---tool

Program Guide and Compilation

The software is distributed with a practical guide to GRASP2018 in PDF-format (click here to download). The guide, which is under Creative Commons Attribution 4.0 International (CC BY 4.0) license, contains full information on how to compile and install the package.

Acknowledgements

This work was supported by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy who made the Pacific Sierra translator available and the National Institute of Standards and Technology. Computer resources were made available by Compute Canada. CFF had research support from the Canadian NSERC Discovery Grant 2017-03851. JB acknowledges financial support of the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program (Contract No. POIG.02.01.00-12-023/08).

The code in this repository is distributed under the MIT license. The accompanying guide "A practical guide to GRASP2018" is licensed separately under the CC-BY-4.0 (Creative Commons Attribution 4.0 International) license.