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366 Commits

Author SHA1 Message Date
Paolo Giannozzi 6028a6a018 Minor tweaking 2022-03-23 15:57:48 +01:00
Paolo Giannozzi bc09999255 Lapack usage simplified 2022-03-23 10:09:25 +01:00
Ye Luo e7b9ff2ec6 Tear down all submodule upon distclean 2022-02-21 22:19:23 -06:00
Tone Kokalj 62229f0dae - deleting PWgui/doc/INPUT_*html files (it was a bad idea to add them to 
repository)

- QE toplevel Makefile: "make gui" now makes a link to pwgui in bin/

- pwgui script was simplified
 2022-01-08 11:08:07 +01:00
Pietro Davide Delugas 6e06d6ca7d fixing cp compilation for intel compiler 
make veryclean removes MBD build directory

if not removed during configure the presence of MBD may cause compilation failure

fixing missing initialization in CPV/src/stress.f90

cleanup of CPV/src/potentials.f90
 2021-11-20 20:46:25 +01:00
giannozz fdd2d391b8 clib/ is no more 2021-08-29 18:08:27 +00:00
giannozz cdd4a80e9e Merge branch 'smallfixes' into 'develop' 
Leftover stuff and version numbers

See merge request QEF/q-e!1510
 2021-07-20 14:57:24 +00:00
Paolo Giannozzi c360ea1484 [skip-CI] Unneeded dependency removed 2021-07-20 14:49:32 +02:00
Paolo Giannozzi b082742896 [skip-CI] Small documentation fixes 2021-07-20 08:34:00 +02:00
Paolo Giannozzi 60ace54c36 'make install' micro-documentation 2021-06-25 13:28:25 +02:00
Paolo Giannozzi 10618d7c02 More small corrections 2021-06-16 12:10:33 +02:00
Riccardo Bertossa d2e8eba627 make depend + fix Makefile of QEHeat 2021-05-31 12:44:04 +02:00
Riccardo Bertossa 5e3fadd7ec renamed energy_current to QEHeat 2021-05-20 22:52:29 +02:00
Riccardo Bertossa 6fa1517c84 [energy_current] removed old test dir, updated main Makefile 2021-05-19 22:59:03 +02:00
Paolo Giannozzi 6b4e890d75 Still problems with missing devxlib in upflib 2021-03-03 08:34:37 +01:00
Andrea Ferretti 9eb0babe91 allocations and handling of variables in uspp_data (with special focus on GPU logic) simplified 2021-02-18 17:20:37 +01:00
Paolo Giannozzi a8f20ea351 Fixes and doc 
Fix serial compilation of xclib_test; fix ELF with nspin=2; small updates
to the documentation
 2021-01-16 08:54:31 +00:00
Paolo Giannozzi c7fbd7ecbc BEEF merged into QE, courtesy Johannes Voss 2021-01-06 16:06:22 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Hsin-Yu Ko 1b1da9b5d1 Merge branch 'develop' into szabi_public_develop 2020-11-23 08:48:40 -05:00
Paolo Giannozzi 207cc75bf9 [skip-CI] Some reorganization of the documentation. 
Developer manual moved to the Wiki on GitLab.
 2020-11-22 11:24:43 +01:00
Hsin-Yu Ko 7a8c3969c9 more proper installation mechanism 2020-11-16 12:37:34 -05:00
Hsin-Yu Ko 39a180bc7e some test 2020-11-16 11:03:44 -05:00
Hsin-Yu Ko 7bd58ab72d Merge branch 'develop' into hyk.szabi_mbd_develop 2020-11-16 10:54:17 -05:00
Hsin-Yu Ko c2d8a06c74 automated compilation with libmbd (dirty hack) and sanity check for using PBE (tentative) 2020-11-16 10:44:07 -05:00
giannozz ee2c3c4dfd More cleanup of the installation mechanism: iotk can be deleted for good. 
It was used only by Yambo and WanT but they have their own installation
 2020-10-24 15:55:22 +00:00
Paolo Giannozzi 02e8c9a6a7 Remove compilation and linking of iotk when not needed 2020-08-17 19:09:29 +02:00
Paolo Giannozzi 2ff13f0fd4 "make clean" made cleaner 2020-08-14 11:18:01 +02:00
Paolo Giannozzi 9a1cafdf9c make depend does not depend any longer upon iotk 2020-08-14 10:43:23 +02:00
Paolo Giannozzi 5a18672ff8 WanT and Yambo plugins fixed (thanks to AndreaF) 2020-08-12 08:59:32 +02:00
Paolo Giannozzi a60bf6ac67 Removal of some "make" targets that do not work 2020-08-11 15:43:22 +02:00
giannozz 2ef81550dd [skip-CI] Yet Another Version Number 2020-07-17 09:56:32 +02:00
giannozz 1b072fbc4f First compiling version of QE with initial "pseudolib" in upflib/. 
Most of the changes consist in small updates to Makefile and make.depend and
in the replacement of module "parameters" with "upf_params" whenever variables
lmaxx and lqmax are USEd. Routine "read_pseudo" moved back to Modules/;
"simpsn" moved to upflib/; a copy of "matches" temporarily added to upflib/

Note that everything compiles (except EPW) but nothing has been tested yet!
 2020-04-25 19:13:15 +00:00
Sasha Fonari dd04c7fb7e Build internal libbeef 2020-04-14 11:19:43 -04:00
Pietro Delugas 58425b3cae [skip-CI] updating version number 2019-12-06 17:32:45 +01:00
giannozz 43b6b151c2 Misspell 2019-06-19 13:09:00 +02:00
Iurii Timrov 4be767a828 Changes in TDDFPT related to recent extension of 
turboEELS to USPP+SOC:
1) Minor changes here and there
2) Added example 17 testing the implementation of turboEELS+USPP+SOC
3) Modified Makefiles to remove dependencies of TDDFPT on PH routines
(it was mistakenly introduced recently)
4) Removed the routine dveqpsi_us_only.f90 because it is not used
anywhere (it is an analogue of lr_addus_dvpsi.f90)
In the HP code added a check on the variable perturb_only_atom
(only Hubbard atoms are allowed to be perturbed)
 2019-05-14 12:28:26 +02:00
Tone Kokalj af580b5874 A few more changes so that "make gui" creates a functional PWgui. 2019-03-01 23:44:12 +01:00
Paolo Giannozzi f86ec87df9 Merge branch 'develop' of gitlab.com:QEF/q-e 2019-03-01 19:16:22 +01:00
Tone Kokalj de66dab401 Activating back the "gui" target, such that make gui makes a functional PWgui. 2019-03-01 18:26:10 +01:00
Paolo Giannozzi 8a3b936bc8 [Skip-CI] Makefile sets correct version number in documentation; obsolete stuff removed 2019-03-01 17:47:47 +01:00
Paolo Giannozzi ac143109c5 A few "TLDEPS=" forgotten, would trigger many unneeded checks 2019-02-16 09:18:14 +01:00
Paolo Giannozzi e256a3e8dc [Skip-CI] Makefile and documentation cleanup 2019-02-14 09:45:46 +01:00
mitsuaki1987 ad028b3a4b The behavior of "make install" was incorrect. 
Previously, if the directory $(PREFIX)/bin exists, the binary files were not copied to that directory.
 2018-11-01 17:41:18 +09:00
Paolo Giannozzi 9355e671e3 More makefile glitches 2018-10-02 17:33:50 +02:00
Iurii Timrov 0bc76d8100 Implementation of the new code hp.x to compute Hubbard U from DFPT. 
Iurii Timrov, Nicola Marzari, and Matteo Cococcioni,
Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
 2018-08-29 14:54:42 +02:00
Paolo Giannozzi 6f7bbdf452 More Makefile cleanup: targets pwlibs, phlibs added in order to avoid much 
uneeded relinking; the mysterious "tldeps" machinery modified accordingly;
added explicit dependencies to GWW targets to prevent (once again) problems
with make -j (seems to work now). make.depend updated (once again).
 2018-08-21 17:14:04 +02:00
Stefano De Gironcoli 18bfc19c86 a single libks_solvers.a library is created. 
Makefiles of the children codes are updated to use it.
 2018-08-14 01:41:44 +02:00
Paolo Giannozzi f5fa63f300 Miscellaneous cleanup of dependencies: some unneeded ones removed, 
some needed for parallel make added. Maybe the latter works again.
 2018-08-06 16:26:02 +02:00
Paolo Giannozzi 682e4d87cb "make ld1" as first operation does not work due to missing dependency. 
While wating for a better solution, I have added the dependency upon libppcg.a
(the better solution requires taking initialization of "diag" communicators
 out from mp_startup)
 2018-08-05 11:09:04 +02:00