scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
24,336 Commits 6 Branches 40 Tags 1.8 GiB
Commit Graph

380 Commits

Author SHA1 Message Date
Sabyasachi Tiwari 596a99433f EPWv5.9 2024-09-15 16:41:41 +00:00
Paolo Giannozzi accd46b6d3 [skip-CI] Wannier90 executables are again created by "make w90" 2024-02-02 11:18:45 +01:00
Paolo Giannozzi 006b04efa1 [skip-CI] Small configure updates. Should fix issue #632 2023-12-20 22:46:12 +01:00
Paolo Giannozzi c2b7fd9fa9 [skip-CI] 
Use Wannier90 from git also with autoconf, instead of downloading a tarball.
Should fix some weird problems with parallel make. See also issue 456
BEWARE: changes location of the wannier90 library in the Makefile of EPW
 2023-05-23 23:06:32 +02:00
Paolo Giannozzi eaee2f2f1b [skip-CI] Added option --with-fox to configure 2022-07-01 17:08:23 +02:00
Colonna Nicola 140fc63d0f Update Makefiles for KCW. Set-up proper dependencies for KCW/PP 2022-04-20 12:06:07 +02:00
ncolonna 48a3425dc2 Merge remote-tracking branch 'qe_official/develop' into kcw_for_qef 2022-04-07 14:48:30 +02:00
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
Riccardo De Gennaro 3891374ee9 Cleaning up PP 2022-03-16 17:44:20 +00:00
Nicola Colonna a36063d2a2 Align KCW and PP to the latest QE version 2022-03-04 15:06:39 +00:00
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
Riccardo De Gennaro 2335c6aac5 ks2odd mode for pw2wannier90 2021-11-19 11:36:33 +00:00
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
degennar d326f4ae9e make kc includes also kcwann 2021-02-25 18:14:06 +01:00
Nicola Colonna a894538abf Integration of KC_WANN code inside qe_koopmans 2021-02-22 11:34:01 +00:00
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
degennar c38be19668 now the compilation via make kc works in one time 2021-02-18 12:34:04 +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
Riccardo De Gennaro 9d11cc5bac Adding the wannier2odd interface 2020-12-22 14:20:07 +00:00
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