Gentoo Portage Overlays - sci-physics/gpaw

sci-physics/gpaw

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE)

Screenshots

gpaw-24.6.0

~amd64

+setups +fftw +blas_openblas +openmp mpi scalapack vdwxc elpa test python_targets_python3_11 python_targets_python3_12 debug

View

Download

Browse License: GPL-3

Overlay: phackerlay

gpaw-24.1.0

~amd64

+setups +fftw +blas_openblas +openmp mpi scalapack vdwxc elpa test python_targets_python3_11 python_targets_python3_12 debug

View

Download

Browse License: GPL-3

Overlay: phackerlay

ChangeLog USE Flags Dependencies Reverse Deps Related Bugs

ChangeLog

commit e72edb135803a2f1fca7a9972d72c05df33ee384
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun Nov 10 12:59:48 2024 +0300

sci-physics/gpaw: <libxc-7

commit d43cbc36175be79d0a359cca1049efb6bca3956f
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Fri Sep 27 21:12:26 2024 +0300

sci-physics/gpaw: no numpy-2 for gpaw

commit df9b47f313dcf8cbf92f410ff7870d2bee5ffec9
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Jul 16 16:15:02 2024 +0300

sci-physics/gpaw: add 24.1.0

commit b2571045fc344516141de5fc58c09f7dfca640e5
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Jun 4 23:16:58 2024 +0300

sci-physics/gpaw: add 24.6.0, drop 24.1.0-r1

commit 3dfdb46fd6e681a1369f4095a714382661a841b2
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun May 19 12:24:06 2024 +0300

openblas changes

commit db7ae974a575fc2da41402bac819666e938ea87c
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun May 12 16:06:53 2024 +0300

blas, cblas, lapack use-expands

commit 89b619a72ae8a400a5d15ade22c501160ba77771
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun May 12 15:08:13 2024 +0300

*/*: push to 3.12

commit 32f2038f21a77594925c6ad320837b4c0da9ee2d
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Wed May 1 11:29:51 2024 +0300

sci-physics/gpaw: proper blas revert

commit eb600915c4868d02cecaf67de9025ea05166a133
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Wed May 1 11:28:15 2024 +0300

sci-physics/gpaw: revert blas

commit 0cdfb730a2b7ae4a78b5c1963382aa75ca3578b2
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 17:13:26 2024 +0300

sci-physics/gpaw: diversify openmp

commit e258f0240e726122b5c6fb71a82fef250ae961d2
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 14:40:31 2024 +0300

sci-physics/gpaw: flags

commit 0effff0b228f28ce9278ad11aa53376111c8d83d
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 14:23:34 2024 +0300

sci-physics/gpaw: elpa paths

commit 633aa556a8b0674b57251bff848fe8f0f1547055
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 13:42:09 2024 +0300

sci-physics/gpaw: stray libraries

commit c68bf06fdb5cfdc9c470ff100ac47e2c76344e36
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 13:33:52 2024 +0300

sci-physics/gpaw: xc!

commit efc67b9bb0148ef2a2e371d00fb52f4ae9a61e2b
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 13:25:52 2024 +0300

sci-physics/gpaw: libxc

commit 7822330b277d93a97555111195b031d5049aa49c
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Apr 30 13:17:48 2024 +0300

sci-physics/gpaw: rework

commit a917ba2e62c495b5e97f67fdfc6fa544375ac101
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun Apr 14 17:13:55 2024 +0300

sci-physics/gpaw: polishing

commit 531abb1fe429871f0efc92a05fe6afd655e2106e
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun Apr 14 15:15:11 2024 +0300

sci-physics/gpaw: elpa versions

commit 00bd14fe89c10b09ab11e2d8ff1ccbdb3195f5f8
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun Apr 14 12:09:35 2024 +0300

sci-physics/*: subtle changes

commit 641923126ed0e6f79b478f5bffbc7f305a40d37a
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Tue Jan 16 23:23:19 2024 +0300

sci-physics/gpaw: add 24.1.0, drop 23.9.1

commit f667fc8e145e6ebac0170bf06dd2b2d43002e5db
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Sun Sep 17 18:14:17 2023 +0300

sci-physics/gpaw: add 23.9.1, drop 23.6.1

commit b8ed6284b1f67b6fa48eae98106986b948deacce
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Thu Jul 6 22:27:32 2023 +0300

sci-physics/gpaw: add 23.6.1, drop 23.6.0

commit 9f16d667090895f5176473045a87ab86789d25b7
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Jun 9 19:19:48 2023 +0300

sci-physics/gpaw: add 23.6.0, drop 22.8.0

commit 7503549a0b15a56b705879a500b90488a6243b11
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Wed Mar 29 22:10:04 2023 +0300

*/*: elpa, gpaw

commit 663b34ef823207cd993a9bdbb66b0a04e686fade
Author: Alexander B. Ustinov <ustinov@phys-el.ru>
Date: Wed Mar 29 22:02:38 2023 +0300

sci-physics/gpaw: elpa version

commit 3711ee3cefc73e3ed3cc49a94165b82189b1cf86
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Wed Mar 29 17:31:43 2023 +0300

- -> _

commit 6f121854051b65e0349c2b95306da7eebc48f9f8
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Wed Mar 29 17:29:36 2023 +0300

libs

commit 2a993f74280806befa69ae21360fb0ac1fc9eb9b
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Wed Mar 29 17:26:59 2023 +0300

remove link args

commit 978d16b3b3562aae392ca1d3e29178a6d7de15ae
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Wed Mar 29 17:24:10 2023 +0300

link args

commit 64c87bba76b4a5980559b8d580108980b08a9f19
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Wed Mar 29 17:18:58 2023 +0300

include path

commit 8f41627e5223afd088649b050ce3f8910e09b8fd
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Wed Mar 29 17:14:41 2023 +0300

elpa

commit a4261b3a15c908ed1e49cb1b4f083a27ba11365f
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sat Aug 20 19:51:25 2022 +0300

sci-physics/gpaw: add 22.8.0, drop 22.1.0-r3

commit e803dff8bcdc6fc72a23fb008e85d01f137bdfd5
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Jun 24 21:09:30 2022 +0300

python3.10 highway

commit 0da08b7b57cbad70f5e962fd0a3eadd249e097d9
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sun Apr 3 22:29:53 2022 +0300

add tests

commit 450517fb56925a76e603f35e7652072898732cdb
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Tue Mar 29 15:56:26 2022 +0300

gpaw

commit b90a6c83094a422afc005a3844b0c3b4ef5cca03
Author: Alexander B. Ustinov <ustinov.ab@iaaras.ru>
Date: Tue Mar 29 15:51:52 2022 +0300

gpaw

commit bc9487c785e4cff9b7168633b5e4b3fa9b2203a1
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sat Mar 26 23:58:01 2022 +0300

gpaw openmp

commit a11912ff88bd8350d652e4916228607d56824438
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sat Mar 26 23:49:57 2022 +0300

fixes to gpaw and ase

commit 26ee561b3192b3e4179a0f689fe5935f02ffa912
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sat Mar 26 16:54:36 2022 +0300

fix

commit 304a2958805e853d5b9d1b903c704b733340a427
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sun Jan 16 19:31:26 2022 +0300

jupyterhub; gpaw

commit aba19eaee1b4e4c7f72e9e48261b54f56096b7b1
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Tue Jul 20 12:51:53 2021 +0300

gpaw and ase

commit a6f0d57354eba06cfbde66378c96bfcd718fab2d
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Mar 26 10:25:38 2021 +0300

fixes

commit 6d30c79c7225936f438c03ca5b09f6d1eedff495
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Nov 6 22:16:19 2020 +0300

fix scipy

commit 4c42ac64331b48e147f11c716867be59076ac32b
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sat Jun 6 18:38:59 2020 +0300

fix python deps, add new joplin

commit 4636cf618213f54bf26cb51a220ebacd307af719
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Jun 5 21:49:44 2020 +0300

fix

commit ad1d38eab84bfeef675777067fc45fea3d1160fa
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Jun 5 20:48:09 2020 +0300

idea

commit d8447a180852c2ae5a1f36a2d843680cc9fb3229
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Fri Jun 5 20:18:42 2020 +0300

fix mpi install

commit a09d6ff8016c1e13d806b29ddaaf89e29d66402f
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sun May 10 19:59:58 2020 +0300

changes

commit a143d62f78fd58ad39d018d26ee721d80d8d8181
Author: Alexander B. Ustinov <ustinov@physics.spbstu.ru>
Date: Sat May 9 14:12:48 2020 +0300

ASE and GPAW