Dmitry Roshchin
dca43fd227
- 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
OBS-URL: https://build.opensuse.org/request/show/1094591
OBS-URL: https://build.opensuse.org/package/show/science/libxc?expand=0&rev=10
129 lines
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129 lines
5.1 KiB
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-------------------------------------------------------------------
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Thu Jun 22 08:14:13 UTC 2023 - Martin Pluskal <mpluskal@suse.com>
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- Update to version 6.2.2:
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* Dimension of v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmatau2,
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v4sigma3tau arrays was wrong
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* CMake employed ENABLE_XHOST=ON by default, resulting in
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binaries specific to the host processor
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-------------------------------------------------------------------
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Mon May 29 19:36:17 UTC 2023 - Dirk Müller <dmueller@suse.com>
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- update to 6.2.0:
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* CMake does not link standard math library in shared xc
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library
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* Taylor expansions used in GGA_C_REVTCA, GGA_K_VT84F,
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MGGA_X_FT98 were not of sufficient to guarantee accuracy of
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all derivatives
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* Replaced hard cutoff in MGGA_X_MBRXC_BG with a Taylor
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expansion
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* StandardMathLibraryC.cmake reusing variable names
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* Memory allocation in xc-regression
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* MGGA_C_REVSCAN was implemented incorrectly
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* Missing comma in MGGA_XC_B97M_V
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* GGA_X_HERMAN was incorrect: the functional is really a meta-
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GGA but its form was unclear and it seems numerically
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unstable
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-------------------------------------------------------------------
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Wed Dec 14 20:03:52 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com>
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- Move xc-info binary to devel package and make devel pkg conflict
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with older libxc5 to work around SLPP guideline violation from
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older shared lib versions.
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-------------------------------------------------------------------
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Fri Dec 9 05:47:34 UTC 2022 - Atri Bhattacharya <badshah400@gmail.com>
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- Update to version 6.0.0:
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* Changes to the internal handling of derivatives
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* Improvements in array access, resulting in significant
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speedups on GPUs.
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* Bug fix: LDA_C_KARASIEV and LDA_C_KARASIEV_MOD were
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implemented incorrectly.
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* Added:
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- GGA functionals: XC_B97_3C, X_PBE_GAUSSIAN, C_PBE_GAUSSIAN,
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X_PBE_MOD, X_NCAPR
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- HYB_GGA functionals: XC_B3P86_NWCHEM
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- MGGA functionals: C_TPSS_GAUSSIAN, C_CC, C_CCALDA, X_VCML,
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XC_VCML_RVV10
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- HYB_MGGA functionals: XC_BR3P86
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- functions to extract BibTeX reference keys from functionals
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- Specfile clean up.
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- Bump so version.
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- Drop unnecessary autotools BuildRequires (automake, autoconf,
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libtool).
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- Update source URL.
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-------------------------------------------------------------------
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Tue Jan 1 10:19:28 UTC 2019 - Jan Engelhardt <jengelh@inai.de>
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- Trim time-sensitive wording from description.
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-------------------------------------------------------------------
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Sun Dec 30 17:53:58 UTC 2018 - Christoph Junghans <junghans@votca.org>
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- Update to 4.2.3
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* timeout when generating the xc_func.h file with CMake.
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- Major spec file cleanup
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-------------------------------------------------------------------
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Sun Jun 17 07:21:21 UTC 2018 - rwarmbier@uj.ac.za
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- Update to 4.2.1
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* Many changes (see http://www.tddft.org/programs/libxc/changes/) , f.e.:
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* License from LGPL to the Mozilla Public License 2 (MPL2).
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* CPP for Fortran sources macro, so that cpp -C -freestanding is used instead of cpp -ansi.
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-------------------------------------------------------------------
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Wed Mar 14 17:36:43 UTC 2018 - robert.warmbier@wits.ac.za
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- Update to 4.0.4
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* Fixed:
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* Incorrect XC_CORRELATION flag in the XC_LDA_K_ZLP, XC_LDA_X_RAE, and XC_GGA_XC_HLE16 functionals.
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* Incorrect XC_EXCHANGE flag in the XC_GGA_C_SG4, XC_GGA_C_PBE_MOL, and XC_GGA_C_TM_PBE functionals.
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* Incorrect XC_EXCHANGE_CORRELATION flag in the XC_MGGA_C_SCAN_RVV10 functional.
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* Incorrect XC_FAMILY_MGGA family in the HYB_MGGA_XC_B0KCIS functional.
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-------------------------------------------------------------------
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Wed Nov 22 07:23:57 UTC 2017 - robert.warmbier@wits.ac.za
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- Update to 4.0.3
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* Fixed: Generation of libxc_docs.txt file.
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* Added: Missing C to Fortran interface for xc_f90_nlc_coef.
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-------------------------------------------------------------------
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Wed Nov 8 09:29:16 UTC 2017 - robert.warmbier@wits.ac.za
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- Update to 4.0.2
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* See https://gitlab.com/libxc/libxc/wikis/Libxc-changes for details
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* There are a few incompatible changes, be careful
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-------------------------------------------------------------------
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Tue Nov 7 15:44:41 UTC 2017 - robert.warmbier@wits.ac.za
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- Update to 3.0.0
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* See https://gitlab.com/libxc/libxc/wikis/Libxc-changes for details
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* Added
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* Micro version number to version function and version header file.
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* Version_string function, which returns the version number in the following format: major.minor.micro
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*Fortran 2003 interface using the iso_c_bindings module.
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-------------------------------------------------------------------
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Thu Jul 21 08:02:24 UTC 2016 - robert.warmbier@wits.ac.za
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- Update to 2.2.3
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* Fixed bugs in the following functionals:
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* GGA: X_N12, C_N12, C_N12_SX, all the X_HJS_*, X_VMT84_GE
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* HYB_GGA: X_N12_SX, all the XC_HJS_*, XC_O3LYP, XC_X3LYP
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* GGA (second order derivatives only): X_B88, X_OPTB88_VDW, X_MB88, K_LLP, K_FR_B88, K_THAKKAR
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* Fixed build with gcc 6.
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-------------------------------------------------------------------
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Tue Nov 24 13:07:36 UTC 2015 - robert.warmbier@wits.ac.za
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- First submit using 2.2.2
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