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libxc
Merge requests
Open
27
Merged
563
Closed
54
All
644
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Created date
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
treat pylibxc as independent project
libxc!612
· created
Feb 20, 2023
by
Lori A. Burns
7.0.0
master
Build System: CMake
7
updated
Mar 13, 2024
Draft: Resolve "mgga_x_bj06 and mgga_x_tb09 are wrong"
libxc!611
· created
Feb 10, 2023
by
Susi Lehtola
master
Closed
updated
Feb 10, 2023
minimal fetchcontent
libxc!610
· created
Feb 08, 2023
by
Lori A. Burns
7.0.0
master
Build System: CMake
7
updated
Mar 13, 2024
consolidate derivative options
3 of 4 checklist items completed
libxc!609
· created
Feb 06, 2023
by
Lori A. Burns
7.0.0
master
Build System: CMake
5
updated
Mar 13, 2024
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
disable longest 4th deriv offenders
libxc!606
· created
Feb 03, 2023
by
Lori A. Burns
7.0.0
master
Build System: CMake
10
updated
Mar 13, 2024
cmake maintenance
2 of 4 checklist items completed
libxc!605
· created
Feb 02, 2023
by
Lori A. Burns
7.0.0
master
Build System: CMake
7
updated
Mar 13, 2024
Draft: Support cmake ExternalProjects
libxc!604
· created
Jan 30, 2023
by
Cristian Le
7.0.0
master
Build System: CMake
17
updated
Mar 13, 2024
Draft: Resolve "Numerical Stability Issues in B3LYP Second Derivatives"
libxc!603
· created
Jan 26, 2023
by
Susi Lehtola
master
Closed
1
updated
Feb 28, 2024
Drop setup.py which is overkill; use CMake instead for installing Python frontend.
libxc!602
· created
Jan 16, 2023
by
Susi Lehtola
master
3
updated
Mar 13, 2024
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