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File libxc.changes of Package libxc
------------------------------------------------------------------- Thu Jun 22 08:14:13 UTC 2023 - Martin Pluskal <mpluskal@suse.com> - Update to version 6.2.2: * Dimension of v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmatau2, v4sigma3tau arrays was wrong * CMake employed ENABLE_XHOST=ON by default, resulting in binaries specific to the host processor ------------------------------------------------------------------- Mon May 29 19:36:17 UTC 2023 - Dirk Müller <dmueller@suse.com> - update to 6.2.0: * CMake does not link standard math library in shared xc library * Taylor expansions used in GGA_C_REVTCA, GGA_K_VT84F, MGGA_X_FT98 were not of sufficient to guarantee accuracy of all derivatives * Replaced hard cutoff in MGGA_X_MBRXC_BG with a Taylor expansion * StandardMathLibraryC.cmake reusing variable names * Memory allocation in xc-regression * MGGA_C_REVSCAN was implemented incorrectly * Missing comma in MGGA_XC_B97M_V * GGA_X_HERMAN was incorrect: the functional is really a meta- GGA but its form was unclear and it seems numerically unstable ------------------------------------------------------------------- Wed Dec 14 20:03:52 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com> - Move xc-info binary to devel package and make devel pkg conflict with older libxc5 to work around SLPP guideline violation from older shared lib versions. ------------------------------------------------------------------- Fri Dec 9 05:47:34 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com> - Update to version 6.0.0: * Changes to the internal handling of derivatives * Improvements in array access, resulting in significant speedups on GPUs. * Bug fix: LDA_C_KARASIEV and LDA_C_KARASIEV_MOD were implemented incorrectly. * Added: - GGA functionals: XC_B97_3C, X_PBE_GAUSSIAN, C_PBE_GAUSSIAN, X_PBE_MOD, X_NCAPR - HYB_GGA functionals: XC_B3P86_NWCHEM - MGGA functionals: C_TPSS_GAUSSIAN, C_CC, C_CCALDA, X_VCML, XC_VCML_RVV10 - HYB_MGGA functionals: XC_BR3P86 - functions to extract BibTeX reference keys from functionals - Specfile clean up. - Bump so version. - Drop unnecessary autotools BuildRequires (automake, autoconf, libtool). - Update source URL. ------------------------------------------------------------------- Tue Jan 1 10:19:28 UTC 2019 - Jan Engelhardt <jengelh@inai.de> - Trim time-sensitive wording from description. ------------------------------------------------------------------- Sun Dec 30 17:53:58 UTC 2018 - Christoph Junghans <junghans@votca.org> - Update to 4.2.3 * timeout when generating the xc_func.h file with CMake. - Major spec file cleanup ------------------------------------------------------------------- Sun Jun 17 07:21:21 UTC 2018 - rwarmbier@uj.ac.za - Update to 4.2.1 * Many changes (see http://www.tddft.org/programs/libxc/changes/) , f.e.: * License from LGPL to the Mozilla Public License 2 (MPL2). * CPP for Fortran sources macro, so that cpp -C -freestanding is used instead of cpp -ansi. ------------------------------------------------------------------- Wed Mar 14 17:36:43 UTC 2018 - robert.warmbier@wits.ac.za - Update to 4.0.4 * Fixed: * Incorrect XC_CORRELATION flag in the XC_LDA_K_ZLP, XC_LDA_X_RAE, and XC_GGA_XC_HLE16 functionals. * Incorrect XC_EXCHANGE flag in the XC_GGA_C_SG4, XC_GGA_C_PBE_MOL, and XC_GGA_C_TM_PBE functionals. * Incorrect XC_EXCHANGE_CORRELATION flag in the XC_MGGA_C_SCAN_RVV10 functional. * Incorrect XC_FAMILY_MGGA family in the HYB_MGGA_XC_B0KCIS functional. ------------------------------------------------------------------- Wed Nov 22 07:23:57 UTC 2017 - robert.warmbier@wits.ac.za - Update to 4.0.3 * Fixed: Generation of libxc_docs.txt file. * Added: Missing C to Fortran interface for xc_f90_nlc_coef. ------------------------------------------------------------------- Wed Nov 8 09:29:16 UTC 2017 - robert.warmbier@wits.ac.za - Update to 4.0.2 * See https://gitlab.com/libxc/libxc/wikis/Libxc-changes for details * There are a few incompatible changes, be careful ------------------------------------------------------------------- Tue Nov 7 15:44:41 UTC 2017 - robert.warmbier@wits.ac.za - Update to 3.0.0 * See https://gitlab.com/libxc/libxc/wikis/Libxc-changes for details * Added * Micro version number to version function and version header file. * Version_string function, which returns the version number in the following format: major.minor.micro *Fortran 2003 interface using the iso_c_bindings module. ------------------------------------------------------------------- Thu Jul 21 08:02:24 UTC 2016 - robert.warmbier@wits.ac.za - Update to 2.2.3 * Fixed bugs in the following functionals: * GGA: X_N12, C_N12, C_N12_SX, all the X_HJS_*, X_VMT84_GE * HYB_GGA: X_N12_SX, all the XC_HJS_*, XC_O3LYP, XC_X3LYP * GGA (second order derivatives only): X_B88, X_OPTB88_VDW, X_MB88, K_LLP, K_FR_B88, K_THAKKAR * Fixed build with gcc 6. ------------------------------------------------------------------- Tue Nov 24 13:07:36 UTC 2015 - robert.warmbier@wits.ac.za - First submit using 2.2.2
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