mirror of https://github.com/abinit/abinit.git
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253 lines
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<head>
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<title>Release notes</title>
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</head>
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<body>
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<h5>Copyright (C) 2010-2025 ABINIT group (XG)
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<br> This file is distributed under the terms of the GNU General Public License, see
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~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
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http://www.gnu.org/copyleft/gpl.txt </a>.
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<br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
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</h5>
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<pre>
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Many thanks to the contributors to the ABINIT project between
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March 2013 and August 2013. These release notes
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are relative to improvements of ABINITv7.4 with respect to v7.2.
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The list of contributors includes :
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F. Abreu, B. Amadon, G. Antonius, J.-M. Beuken, F. Bottin, E. Bousquet, F. Bruneval, D. Caliste,
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C. Espejo, L. Genovese, M. Giantomassi, Y. Gillet, X. Gonze, I. Lukacevic, M. Mancini,
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A. Martin, C. Martins, S. Ponce, Y. Pouillon, A. Romero, M. Torrent, Bin Xu, J. Zwanziger
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It is worth to read carefully
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all the modifications that are mentioned in the present file,
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and examine the links to help files or test cases ...
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This might take some time ...
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Xavier
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__________________________________________________________________
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Version 7.4, released on August 10, 2013.
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Changes with respect to version 7.2 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Changes in the package, for developers
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D. Other changes (or on-going developments, not finalized)
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__________________________________________________________________
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A. WARNINGS AND IMPORTANT REMARKS
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A.1 The new methodology for the test suite has been activated, and the old one has been disabled..
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In practice, this means that a command like "make tests_acc" issued in the ~abinit/tests directory will not work anymore.
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One should now use the script runtests.py . See runtests.py --help for the documentation about this new script.
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See B.1 .
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A.2 After the v7.4.1 was frozen, and released, two bugs in optics have been identified, and fixed.
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They are related to the case when kptopt/=3 has been used in the ABINIT run before calling optics.
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On one side, there was a misuse of the symmetries in case rprimd was not symmetric (the transpose of it should
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have been used), which was e.g. very noticeable in case of the hexagonal crystalline system (but not, e.g. FCC).
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On the other side, there was, if symmetry were used to decrease the number of k points, wrongly computed
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weights for k points. The relative impact of the latter error was decreasing with the number of k point, so that
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the converged calculation was correct.
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Bug identified and fixed by Y. Gillet
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 The scripts for the automatic testing of ABINIT have been completely rewritten, with largely improved capabilities.
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In particular, a subset of tests can be readily selected and executed, by using keywords.
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Also, the number of threads can be varied, in order to obtain smaller wall clock time to full completion of the test suite.
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The documentation is present in tests/doc and
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http://dev.abinit.org/environment/buildbot/howto-add-a-new-test-in-the-test-suite
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The main script for testing is now called "runtests.py".
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Get help with "runtests.py --help" , that provides a description of options, and typical examples.
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The documentation has been updated.
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Work by M. Giantomassi
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B.2 The ABINIT GUI can be used in production.
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The whole GUI is actually delivered now outside of the ABINIT package (it was too heavy).
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The AbinitGUI binaries (but also sources) of the last stable version as well as additional material can be found at:
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http://flavio.be/AbinitGUI.php
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There you can download the pseudo-potential filetree organized for AbinitGUI (PSP.zip)
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and other external post-processing libraries adapted for AbinitGUI (abipy.tar.gz & pymatgen.tar.gz)
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Work by F. Abreu and Y. Gillet.
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B.3 The APPA post-processor, dedicated to the analysis of Molecular Dynamics output files (trajectories),
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has been made available.
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Output files from large scale molecular dynamics simulations are not easy to manage.
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All the data can be extracted from output files in NetCDF or ACSCII(text) formats.
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APPA is a graphical tool written in python (PyQt4 library) able to read ABINIT output,
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easy to use in order to follow a trajectory from molecular dynamics simulation
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(total energy, pressure...).
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It is also possible to calculate velocity autocorrelation function from the simulation,
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radial pair distribution, vibrational density of states, etc....
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See script/post-processing/appa, in particuler the README file
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Work by A. Martin and F. Bottin (helped by M. Torrent)
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B.4 The computation of orbital magnetism (also the Chern number) is now completed,
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for use with PAW, with or without spin-orbit interaction.
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Testing and debugging is underway.
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By J. Zwanziger
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B.5 icoulomb > 1 can be used with plane waves and PAW.
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This has been tested.
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This works in parallel (but only on FFTs).
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Work in progress to use it within the KGB parallelization.
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See test bigdft#23.
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Work by T. Rangel + M Torrent, with the help of Luigi Genovese, Damien Caliste, and J.-M. Beuken
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__________________________________________________________________
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C. Changes for the developers
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C.1 The abipy and gui projects have been transferred to GitHUB .
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Please, see doc/gui/README and doc/abipy/README.
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For abipy, see https://github.com/gmatteo/abipy .
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For the AbinitGUI, see https://github.com/abinitgui/abinitgui.git
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Work by F. Abreu, Y. Gillet, and M. Giantomassi
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C.2 The new test scripts, see B.1, are now used for the test farm.
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This means that the metadata (tolerances, launch commands, and documentation)
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for each test are now present in the input file, and no more in the README, report.in or *.cnf files.
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Most of the report.in and *.cnf files have been suppressed (not those in tests/buildsys and tests/abirules,
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that still rely on old perl scripts.)
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See the documentation at http://dev.abinit.org/environment/buildbot/howto-add-a-new-test-in-the-test-suite
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Work by M. Giantomassi, J.-M. Beuken, Y. Pouillon, and X. Gonze
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C.3 Linked to B.1 and C.2, there has been a complete renaming of the tests
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in the tests/mpiio, tests/paral, tests/seq directories, in order for the usual naming convention to be followed
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with possibilities to address them one by one, or as a subset.
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Other tests have been renamed or modified as well for this purpose, e.g. tdfpt_03, elphon (became eph),
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Also, many obsolete keywords of the "make" command in ~abinit/tests have been disabled (e.g. make tests_acc has been disabled).
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The documentatino has been updated accordingly.
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Work by X. Gonze
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C.4 The content of the util(/maintainers,/developers...) directory has been transferred
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to the tests/Scripts or developers(/various or /maintainers) directory (or a few other relevant directories)
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Work by Y. Pouillon
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C.5 Created a new build subsystem for the doc .
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Work by Y. Pouillon
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C.6 New bots were added : coba2_intel13, green_gcc48, yquem_gcc47, yquem_gcc48, yquem_gcc47_mpich3, and yquem_g95
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Work by J.-M. Beuken
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__________________________________________________________________
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D. Other changes
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(or on-going developments, not yet finalized).
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D.1 New version of libraries are now interfaced with ABINIT :
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libxc-2.0.2
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bigdft-abi-1.0.4
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atompaw-3.1.0.2
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Work by J.-M. Beuken
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D.2 New unitary tests have been developed for FFT libraries :
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- for the FFTW3 library (seq and threaded version)
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- for the MKL library
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- for the SG library
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See the tests in the tests/unitary directory : tfftfftw3, tfftmkl, tfftsg.
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Work by M. Giantomassi
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D.3 The zero-point motion and temperature dependence of the gap (and electronic structure)
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has been validated by cross comparison with PWSCF+YAMBO (after removing a bug in the latter,
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both ABINIT and PWSCF+YAMBO agree for the temperature dependance of the gap of diamond, within a few meV).
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The dynamical corrections to these effects has now been coded.
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The postprocessing utility temperature.py is to be used for this purpose.
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See Tv7#55 and 56.
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Work by S. Ponce.
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D.4 PAW + Bigdft project (beta version).
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The new input variable wvl_ngauss has been created.
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New Tests bigdft#32 and bigdft_paral#tbig_1 to test has been created to test wvl_ngauss.
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A few patches have been added to the bigdft lib (bigdft-abi-1.0.5) to correct PAW + wavelets routines.
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The creation of the ABINIT PAW library (libpaw) is going on, see src/42_libpaw .
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Work by T. Rangel + M Torrent, with the help of Luigi Genovese, Damien Caliste, and J.-M. Beuken
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D.5 The vdW-DF1 and DF2 are in debugging phase.
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New input variables have been introduced :
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vdw_df_damin, vdw_df_phisoft, vdw_df_ngpts,
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vdw_df_rsoft, vdw_df_tolerance, vdw_df_tweaks .
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There is also a new test to insure abirules compliance of VdW-DF input variables, see tests/vdwxc#03 .
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From Y. Pouillon and C. Espejo
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D.6 Work on BSE part of ABINIT, trying to improve the scaling, by Y. Gillet.
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D.7 A new tutorial, describing the computation of properties at the nuclear site (EFG, NMR, NQR),
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has been initialized. At present, the EFG part is available.
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See doc/tutorials/lesson_nuc.html .
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See also the new test tutorial#tnuc_1
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Work by J. Zwanziger.
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D.8 The application of magnetization constraints (the magnetization within a sphere must equal a predefined value)
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is progressing. New input variables : magconon and magcon_lambda .
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New test : v7#05 .
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Work by M. Verstraete, I. Lukacevic and E. Bousquet.
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D.9 Work on the implementation of the LOTF "Learn-On-The-Fly" technique.
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The scheme is based on the idea of augmenting a unique,
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simple parametrized force model by incorporating in it, at run time,
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the quantum-mechanical information necessary to ensure accurate trajectories.
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At present, only the glue model for gold is available.
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Input variables : lotf_classic, lotf_nitex, lotf_nneigx, lotf_version.
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Parallelism is working.
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See test/paral#41 .
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Work by M. Mancini
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D.10 A new test for parallelism with BSE has been created, tests/paral#76 .
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By Matteo Giantomassi
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D.11 Comment lines are now unchanged by abiauty.pl
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By X. Gonze .
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D.12 Continued efforts on the development of Hartree-Fock
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Hartree-Fock calculations are now available within Norm-Conserving PSP formalism
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with the use of symetries and parallelism (beta version)
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PAW + Hartree-Fock under development
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From C. Martins (helped by M. Torrent and B. Amadon)
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D.13 The Silvestrelli VdW approach has been further developed, with the coding of the
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new flavor VdW-WF2 (A. Ambrosetti and P. L. Silvestrelli, doi:10.1103/PhysRevB.85.073101).
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Amalgamation of close MLWFs and splitting of p-like Wannier functions (L. Andrinopoulos, N. D. M. Hine,
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and A. A. Mostofi, doi:10.1063/1.3647912 JChemPhys.135.154105) have been enabled.
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See the input variable vdw_xc=11
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From C. Espejo and A. Romero
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D.14 For the genetic algorithm, the coordinates can now be fixed.
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Work by A. Romero
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D.15 Make usexcnhat=0 work with non-collinear magnetism
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Work by M. Torrent
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D.16 icutcoul=6 (auxiliary function integration for 3D systems from P. Carrier et al., PRB 75, 205126 (2007))
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is now the default for GW calculations.
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Work by X. Gonze
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D.17 The Krack table of norm-conserving HGH pseudopotentials for GGA has been added in psps/tables/NC_GGA_HGHK .
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By M. Giantomassi
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D.18 J. Zwanziger has provided a document about how to get a Crystal Structure into Abinit.
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See doc/users/xtalinput.pdf .
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D.19 Working on e-p Doppler broadening, by M. Torrent, J. Wiktor and G. Jomard.
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D.20 Patch from Shauna Story in Rehr group, for output to file of the IFC and real space atomic positions
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Incorporated by M. Verstraete
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D.21 Continued efforts on the development of the abipy library
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From M. Giantomassi and G. Antonius
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D.22 Numerous miscellaneous additional bug fixes (to the sources, as well as to the build system,
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including patches for the fallbacks), and improvements of documentation by :
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F. Abreu, G. Antonius, J.-M. Beuken, E. Bousquet, F. Bruneval, C. Espejo,
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M. Giantomassi, Y. Gillet, X. Gonze, Y. Pouillon, M. Torrent, Bin Xu, J. Zwanziger
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</pre>
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