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19257 Commits

Author SHA1 Message Date
Lorenzo Paulatto (naquite) 4a6bebca26 epsilon.x now read environment variable ESPRESSO_TMPDIR 2021-01-14 11:39:26 +01:00
Paolo Giannozzi 18b661128b In the recent small reorganization of parallel linear algebra, the latter was 
not initialized at all in the serial case. This however breaks a few cases,
such as e.g. ppcg, in which the serial case is not treated in a specific way.
 2021-01-14 09:27:08 +00:00
giannozz b8d3d578b6 Merge branch 'build_mbd_tests' into 'develop' 
Disable mbd tests as they are not built.

See merge request QEF/q-e!1270
 2021-01-14 07:02:48 +00:00
Ye Luo 97479d10c0 Disable mbd tests as they are not built. 2021-01-13 19:52:27 -06:00
giannozz dda6b4a5bb Merge branch 'fix-cmake-intel' into 'develop' 
Fix CMake Intel build.

See merge request QEF/q-e!1269
 2021-01-13 22:06:20 +00:00
Ye Luo 2f2b49e049 Fix CMake Intel build. 
Intel needs to see all the module files indirectly invoked by USE inside directly invoked modules.
 2021-01-13 14:01:48 -06:00
giannozz 923646b404 Merge branch 'para_diag' into 'develop' 
Initialization of linear-algebra communicators re-ordered

See merge request QEF/q-e!1268
 2021-01-13 07:35:41 +00:00
Paolo Giannozzi 7e8f89beea Slighly better, more consistent choice for dimension of CP ortho matrices 2021-01-12 22:03:14 +00:00
Paolo Giannozzi f026a2731f Initialization of linear-algebra communicators for CP as well, cMake fixed 2021-01-12 12:51:47 +00:00
Paolo Giannozzi 52a4a8c8f6 More parallel linear-algebra initalization, plus updates to make.depend 2021-01-12 12:31:57 +00:00
Paolo Giannozzi 36cb482ff3 Initialization of linear-algebra communicators for parallelization re-ordered. 
Now communicators are started in a new routine set_para_diag and no longer at
startup. Function check_para_diag moved into subroutine set_para_diag.
The functionality does not change but in the future this re-ordering will allow
to set linear-algebra parallelization at run-time based on system size.
 2021-01-12 11:07:24 +00:00
Lorenzo Paulatto (naquite) 608e6912ee Do not print that you're going to print the atomic positions if you then don't print them 
(format fix)
 2021-01-09 14:03:56 +01:00
Pietro 3cac52d14e Merge branch 'paro_gpu' into 'gpu-develop' 
Paro gpu

See merge request QEF/q-e-gpu!21
 2021-01-07 09:48:17 +00:00
Lorenzo Paulatto (naquite) c574fd4e88 Added the possibility to use cell_dofree='ibrav' in combination with another one 2021-01-07 08:59:16 +01:00
Lorenzo Paulatto 5cb9e31773 Merge branch 'requests' into 'develop' 
print out rescaled atomic positions when alat changes in vc-relax

See merge request QEF/q-e!1266
 2021-01-07 07:42:52 +00:00
fabrizio22 03fbf348a7 XClib - alignment fixes 2021-01-06 17:30:07 +01:00
fabrizio22 58af6e147e XClib - other cleanup and small changes 2021-01-06 17:21:32 +01:00
fabrizio22 dbc808dd13 XClib - Ford comments and minor changes 2021-01-06 17:17:33 +01:00
Paolo Giannozzi cf8f321796 Minor changes: comments, removal of commented out lines 2021-01-06 16:06:22 +01:00
Paolo Giannozzi 0fd2814f94 Small change: remove unneeded dependencies upon QE modules 2021-01-06 16:06:22 +01:00
fabrizio22 5b245a02df XClib - some cleanup and comments 2021-01-06 16:06:22 +01:00
fabrizio22 ec6195c810 XClib - some clean up 2021-01-06 16:06:22 +01:00
fabrizio22 fbcfd9e8e0 XClib - libxc deriv XC kind in corr 2021-01-06 16:06:22 +01:00
fabrizio22 e0a454b8a4 XClib - libxc XC kind in corr 2021-01-06 16:06:22 +01:00
fabrizio22 dd2479871a XClib - libxc warnings updated 2021-01-06 16:06:22 +01:00
fabrizio22 ae2d1bef7e XClib - small fix for M06l functional 2021-01-06 16:06:22 +01:00
fabrizio22 bfaaeef3b5 XClib - test-info ext params 2021-01-06 16:06:22 +01:00
fabrizio22 5e2e7c8e08 XClib - test-info added 2021-01-06 16:06:22 +01:00
fabrizio22 6d3da3964e XClib - small compilation fixes 2021-01-06 16:06:22 +01:00
fabrizio22 7de63e6e4e XClib - test temporarily out of cmake 2021-01-06 16:06:22 +01:00
fabrizio22 ccccf39ecb XClib - xclib_test active 2021-01-06 16:06:22 +01:00
fabrizio22 3f80244ec9 XClib - xclib_test other clean-up 2021-01-06 16:06:22 +01:00
fabrizio22 10b458fb7a XClib - xclib_test some cleanup 2021-01-06 16:06:22 +01:00
fabrizio22 dd169bc91e XClib - xclib_test i/o namelists 2021-01-06 16:06:22 +01:00
fabrizio22 908accae60 XClib - xclib_test ugly but almost complete 2021-01-06 16:06:22 +01:00
fabrizio22 938c59211e XClib - input/output in benchmark test 2021-01-06 16:06:22 +01:00
fabrizio22 748952ba8a XClib - dumb mistakes fixed 2021-01-06 16:06:22 +01:00
fabrizio22 ad83f241d2 XClib - some cleanup and small fixes 2021-01-06 16:06:22 +01:00
fabrizio22 940408e654 XClib - alignment fix 2021-01-06 16:06:22 +01:00
fabrizio22 576d23e25e XClib - xclib_test-cleanup before data gen 2021-01-06 16:06:22 +01:00
fabrizio22 b47643683e XClib - mgga in xclib_test(preliminary) 2021-01-06 16:06:22 +01:00
fabrizio22 57b84fd30e XClib - preliminary test 2021-01-06 16:06:22 +01:00
fabrizio22 689c034014 XClib - compilation fixes 2021-01-06 16:06:22 +01:00
Paolo Giannozzi ab58e556b6 Tentative cMake for XClib + beef 2021-01-06 16:06:22 +01:00
Paolo Giannozzi c7fbd7ecbc BEEF merged into QE, courtesy Johannes Voss 2021-01-06 16:06:22 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 e3bd82c9bf XClib - some nonscf fixes 2021-01-06 15:42:52 +01:00
fabrizio22 55f6d62f4c XClib - a few fixes (including b3lyp) 2021-01-06 15:42:52 +01:00
fabrizio22 44d67841a7 XClib - some compilation fixes 2021-01-06 15:42:52 +01:00
fabrizio22 2199fa4b1e XClib - comb. of qe and libxc dft in dgcxc 2021-01-06 15:42:52 +01:00