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5) tests/paral/ and tests/mpiio/ (need MPI support) This directory contains tests built in the same spirit as those in the test/fast/ directory, but that exercise the parallel version of the ABINIT code. The script runtests.py considers one of the different input files, and for this file, it will use the parallel code with one processing node, then perform different parallel runs with an increasing number of processing nodes, as specified in the metadata contained in the input file. As for the other series of test, the diff and the fldiff utilities are used automatically, and fldiff.report and report files are produced automatically. **6) tests/cpu ** (for the sequential version only) This subdirectory contains the scripts, and input files needed for testing the cpu time, either on progressively finer real space grids, or on progressively bigger unit cells. Please read the README file of this directory.

Available from ABINIT v7.4.3 Tested with mac OS X. Download the “portfile” corresponding to your ABINIT version and copy it in. Abinit-6.12.3 free download. CIF2Cell CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a C.

If you do not have the command “wget” install on your machine, or if you do not have an access to the internet, you should disable all the fallbacks. • The Web site contains many other things, including links to the forum, the mailing list, the ABINIT events For developers: how to modify the code? To modify a file (arguments unchanged). If you want simply to modify the content of an existing file (e.g.

This initialization might take up to two minutes. After this initialisation, you can proceed to the generation of the executables, as described in section 2.

The tools used are the ‘serie’ scripts (serieA,serieB, serieC and serieD) as well as the ‘getrep’ script. For an explanation, contact the ABINIT group. For the largest tests (B and D series), up to 200MB of central memory are required. Things that are NOT in the installation packages. • Many pseudopotentials are not in the installation package: The package contain several dozen pseudopotentials, for testing purposes, see ~abinit/tests/Psps_for_tests/. However, the largest set of pseudopotentials and PAW atomic datafiles can be found on the.

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Most of the examples provided in the ~abinit/doc/build/config-examples/ directory contain about five definitions: F90 and C locations, F90 and C options, MPI library location (or the indication that MPI is not enabled). On the other hand, there are many other possible control flags (“with_XYZ”), needed for advanced use. In case you have trouble with some library (LibXC, WANNIER90, ETSF_IO ), you may disable its build. Your hostname.ac file might be placed in your home directory in a new directory that you will name ~/.abinit/build/. At that location, everytime you install a new version of ABINIT, the needed information will be found by ABINIT, so you do not have to care anymore about this file after the first installation. On the other hand, if you need to play with several computers, you can place the hostname.ac file directory in the ~abinit directory, where such a hostname.ac file will be also seen by the build system (and preferred over the one located in ~/.abinit/build/) or in your build directory (like ~abinit/tmp/). As mentioned above, you might even type at the terminal the definitions contained in the hostname.ac file.

Its name is build-config.ac. Examples of such files, that have been used for testing the package, can be found in ~abinit/doc/build/config-examples/. By the way, the known problems observed for these different tests are mentioned in the ~abinit/KNOWN_PROBLEMS file, and the hostname.ac files are correspondingly indicated at the beginning of this file. Most of the examples provided in the ~abinit/doc/build/config-examples/ directory contain about five definitions: F90 and C locations, F90 and C options, MPI library location (or the indication that MPI is not enabled). On the other hand, there are many other possible control flags, needed for advanced use.

The comparing tool ‘fldiff’ -for ‘floating diff’- performs in a more detailed way the comparison of floating numbers between the output files and the reference files than in the case of a ‘diff’ command. As used presently, for each run inside one directory, one single file, called ‘fldiff.report’, will be produced, and gather the analysis for all tests in that directory. If for one test case, the two files differ by the number of lines, the ‘fldiff.report’ file will report that it cannot compare the two files. Usually this problem will be seen at the level of ‘command signs’ appearing sometimes in the first column of the output files, so a typical error message (announcing something went wrong) will be.

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How to make the executables? (=How to compile the executables?) We now suppose that you have a F90 compiler and you want to compile the source files. In most cases, you will have to provide to the ‘make’ utility some information: the location of the F90 compiler (and sometimes even the C compiler) on your machine, the adequate compiler options, and, if you want to produce the parallel binaries, the location of the MPI library on your machine. Although the presently implemented building tools should be powerful enough to succeed to make the binaries without you giving such information, it has been seen that on a significant number of platforms, it is still better to give them. Indeed, you might generate a clearly suboptimal executable, executing slowly, or with downgraded capabilities. Supposing that you are in the lucky case where the build system is able to find all the information, then the build of ABINIT is very simple. Issue: • configure or./configure (or first create a tmp directory, then cd tmp, then./configure) • make (or make mj4, or make multi multi_nprocs=n for using “n” processors on a SMP machine where you have to replace “n” by its value) • (optionally) make install Well, it might also be that only one additional information is needed, in which case something like.