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File libxc.changes of Package libxc (Revision c182fc2a137a00fbab6c34c6cfd8239a)

Currently displaying revision c182fc2a137a00fbab6c34c6cfd8239a , Show latest

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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

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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.

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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.

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Tue Jan  1 10:19:28 UTC 2019 - Jan Engelhardt <jengelh@inai.de>

- Trim time-sensitive wording from description.

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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

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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.

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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.

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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.

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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

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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. 
    
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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.

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Tue Nov 24 13:07:36 UTC 2015 - robert.warmbier@wits.ac.za

- First submit using 2.2.2

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File libxc.changes of Package libxc (Revision c182fc2a137a00fbab6c34c6cfd8239a)

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