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
