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libxc
Merge requests
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27
Merged
564
Closed
54
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645
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Priority
Installation using python3 setup.py install is deprecated and leads to errors.
libxc!621
· created
Sep 28, 2023
by
Sebastian Schwalbe
master
Merged
2
updated
Sep 28, 2023
Include references to the scaling relations
libxc!620
· created
Jul 14, 2023
by
Susi Lehtola
master
Merged
updated
Jul 14, 2023
fixed a bug in mgga for cuda
libxc!619
· created
Jul 03, 2023
by
Xiaojie Wu
master
Merged
3
updated
Jul 04, 2023
6.2.2 release notes
libxc!618
· created
Jun 14, 2023
by
Susi Lehtola
master
Merged
updated
Jun 14, 2023
Fix dimension of v4rhosigma2lapl, v4rhosigma2tau, v4rhosigmatau2, v4sigma3tau arrays
libxc!617
· created
Jun 14, 2023
by
Susi Lehtola
6.2.2
master
Bug
Merged
1
updated
Jun 14, 2023
Backport version history from 6.2.1
libxc!616
· created
Jun 13, 2023
by
Susi Lehtola
master
Merged
updated
Jun 13, 2023
Switch to ENABLE_XHOST=OFF by default (#471).
libxc!615
· created
Jun 13, 2023
by
Susi Lehtola
6.2.1
master
Build System: CMake
Merged
updated
Jun 13, 2023
Implement machine learned mGGA functionals from Kovács et al
libxc!614
· created
May 25, 2023
by
Susi Lehtola
6.2.0
master
Merged
updated
May 26, 2023
Math library was not linked in properly by CMake (#465).
libxc!613
· created
May 25, 2023
by
Susi Lehtola
6.2.0
master
Merged
updated
May 26, 2023
Replace cutoff in mgga_x_mbrxc_bg with Taylor series
libxc!608
· created
Feb 04, 2023
by
Susi Lehtola
6.2.0
master
Merged
updated
May 26, 2023
Taylor expansions need higher orders to make derivatives accurate as well
libxc!607
· created
Feb 04, 2023
by
Susi Lehtola
6.2.0
master
Merged
updated
May 26, 2023
Drop gga_x_herman
libxc!601
· created
Jan 09, 2023
by
Susi Lehtola
6.1.0
master
Bug
Merged
updated
Jan 09, 2023
r2scan hybrids
libxc!599
· created
Jan 09, 2023
by
Susi Lehtola
6.1.0
master
Functional request
Merged
updated
Jan 09, 2023
Resolve "Missing comma at end of line in mgga_xc_b97mv.c"
libxc!598
· created
Dec 14, 2022
by
Susi Lehtola
6.1.0
master
Bug
Merged
updated
Dec 14, 2022
Resolve "gga_pow compilation with g++ is failing 2 tests"
libxc!596
· created
Nov 28, 2022
by
Miguel Marques
master
Merged
updated
Nov 28, 2022
Fix memory allocation in xc-regression.c
libxc!591
· created
Nov 26, 2022
by
Igor S. Gerasimov
6.1.0
master
Bug
Merged
1
1
updated
Jan 10, 2023
Add XC_FLAGS_NEEDS_TAU to Fortran interface
libxc!590
· created
Nov 24, 2022
by
Susi Lehtola
master
Merged
updated
Dec 07, 2022
Implement hyb_mgga_xc_gas22, the Google Advanced Science 2022 hybrid meta-GGA functional.
libxc!589
· created
Nov 24, 2022
by
Susi Lehtola
6.1.0
master
Functional request
Merged
updated
Dec 11, 2022
Fix mgga_c_revscan
libxc!588
· created
Nov 20, 2022
by
Susi Lehtola
6.1.0
master
Bug
Merged
updated
Dec 08, 2022
Port changelog from 6.0.0 and bump version of master branch
libxc!586
· created
Oct 15, 2022
by
Susi Lehtola
master
Merged
updated
Oct 15, 2022
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