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13514 Commits

Author SHA1 Message Date
Pietro Bonfa b6b21c9a3e Corrected documentation and comments, removed long lines 2018-02-07 17:32:11 +01:00
Pietro Bonfa 858b6b9041 Added docker tag to avoid building with docker on Galileo 2018-02-07 15:03:08 +01:00
Pietro Delugas b2aa3b1b0c Refinement and cleanup of UPF I/O with FoX libs 
* Added a small program for removing prohibited characters from 
UPF files. 
* Added a generic write_upf function in Modules/write_upf.f90.
The new subroutine opens and closes xml files. 
* Using generic write_upf all the calls to FoX lib related to UPF I/O are now encapsulated in the modules.
* More Ford formatted documentation added to module and routines

See merge request QEF/q-e!15
 2018-02-07 13:11:00 +00:00
Pietro Delugas d8cb0187c3 Upf IO 2018-02-07 13:09:37 +00:00
Pietro Bonfa 29365bb41d Removed useless initialization of character array. 2018-02-07 11:27:35 +01:00
Paolo Giannozzi 536f53df7f LDA+U for spin-orbit (kind=1) was crashing when run for a single k-point (per 
pool), trying to read data that had not been previously saved.
Noticed by Christof Wolf
 2018-02-06 19:07:22 +01:00
Pietro Bonfa e18c2231f1 Changed allocation for characters. Routine cleaner, but needs some testing 2018-02-06 18:44:08 +01:00
giannozz 3c92b35f77 Merge branch 'epitaxial_constraints' into 'develop' 
Added 3 epitaxial constraints option to cell_dofree

See merge request QEF/q-e!13
 2018-02-06 16:38:42 +00:00
Pietro Bonfa d42c5992af Check parallel+openmp 2018-02-06 16:58:14 +01:00
Uli Aschauer 09972c234e Added 3 epitaxial constraints option to cell_dofree 2018-02-06 16:47:56 +01:00
Pietro Bonfa fcd4de928f Check serial build too 2018-02-06 16:08:06 +01:00
Pietro Bonfa ef3b0b98b6 Corrected serial build, minor style edits 2018-02-06 15:39:45 +01:00
Pietro Bonfa f83f0fd806 Minimal documentation of the new mp_count_nodes 2018-02-06 12:09:08 +01:00
Pietro Bonfa 63e8328adc Forgot setting key 2018-02-06 12:09:08 +01:00
Pietro Bonfa 13cb28b05b Now mp_count_nodes returns colors and keys possibly needed for mpi_comm_split 2018-02-06 12:09:08 +01:00
Paolo Giannozzi 982b58a9a8 More gradint cleanup: fillgrad used by CP replaced by "standard" routine 
fft_gradient_g2r. Important notices:
- in CP the order of indices in gradient has been reversed, aligning it to the
  rest of QE: grad(n,3) => grad(3,n). Should work in all cases but beware
- fillgrad used helper routines from FFTXlib, while newer routines don't
  (but they should in a near future)
- duplicated routines removed: please check that CP+Environ still works
 2018-02-05 17:51:24 +01:00
Paolo Giannozzi 3045ba90e7 Merge branch 'develop' of https://gitlab.com/QEF/q-e into develop 2018-02-05 17:19:08 +01:00
Paolo Giannozzi 9cb7537fcb ELPA cleanup, following a suggestion by Ye Luo, Argonne: define 
__ELPA_2015 for old interface,__ELPA_2016 for new interface.
__ELPA_2017 is a mix of the two and was removed. Configure updated accordingly.
First attempt to commit into branch "develop"
 2018-02-05 17:16:07 +01:00
Pietro Delugas 71a2981d93 galileo runner commented out from gitlab-ci.yml 2018-02-05 17:13:19 +01:00
Pietro Delugas e654641f3a Add contribution guide 2018-02-05 10:36:36 +00:00
Paolo Giannozzi e787597d05 Threshold too low in recently added => unstable results 2018-02-01 22:40:16 +01:00
Paolo Giannozzi e2be7f6c33 Documentation updates 2018-01-29 11:33:25 +01:00
Paolo Giannozzi a17e74701f Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-28 19:56:56 +01:00
Pietro Delugas 1933f27565 Merge branch 'fix_upf' into 'master' 
routines in upftools needed a fix after I broke them with the last merge

See merge request QEF/q-e!11
 2018-01-28 18:20:09 +00:00
Pietro Delugas 23faf8edd2 routines in upftools needed a fix after I broke them with the last merge 2018-01-28 19:06:47 +01:00
Paolo Giannozzi 9e11b6120b Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-28 14:24:08 +01:00
giannozz 4ac2b3e158 Merge branch 'merge_request_upf_schema' into 'master' 
Replacement of IOTK lib with FoX lib for writing pseudopotentials

See merge request QEF/q-e!8
 2018-01-28 13:21:35 +00:00
Paolo Giannozzi 44d4e44fa6 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-28 12:21:10 +01:00
giannozz 653cd21f76 Merge branch 'master' into 'master' 
Added galileo as gitlab runner

See merge request QEF/q-e!9
 2018-01-28 11:13:13 +00:00
giannozz da2033e8b6 Merge branch 'pr/update-readme' into 'master' 
Update Readme

See merge request QEF/q-e!10
 2018-01-28 11:12:19 +00:00
Miguel Carvajal f080942128 Update Readme 2018-01-28 11:11:52 +00:00
giannozz e31aa94fe1 Merge branch 'opt-init-rebase' into 'master' 
Optimize initialization

See merge request QEF/q-e!6
 2018-01-28 11:04:28 +00:00
Pietro Delugas e1f8d8d734 scan_begin and scan_end exported by upf_module 
some codes import scan_begin and scan_end routines
from upf_module to parse UPF version 1 files.  Now they are
explicitly exported by the module
 2018-01-27 14:51:53 +01:00
Paolo Giannozzi 1d8fcace75 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-26 19:32:28 +01:00
Paolo Giannozzi d41bbae102 ibrav=-13 did not recognize cosBC parameter (noticed by Jose' Conesa) 2018-01-26 19:30:46 +01:00
Paolo Giannozzi 94b26fc9af Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-26 19:21:34 +01:00
Pietro Bonfa 83a93c385d Added galileo as gitlab runner 2018-01-26 12:25:05 +01:00
Pietro Delugas 0754a1d607 added more disposable files to gitignore 2018-01-26 09:31:49 +01:00
Pietro Delugas 17ba1bab52 Merge branch 'master' of gitlab.com:QEF/q-e 2018-01-26 09:13:22 +01:00
Paolo Giannozzi 14efc4cb60 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-25 21:40:20 +01:00
Paolo Giannozzi e0580362d7 ibrav = -13 was missing. May or may be correct. Variables uniqueb, 
origin_choice, rhombohedral,explicitly cited when "space_group" is documented
 2018-01-25 21:15:38 +01:00
Pietro Delugas e31685e139 Squashed commit of the following: 
Added write out of upf files with pp_pseudo schema:
    ld1 can now write with the pp_pseudo schema if the use_xsd logical
    variable is given in the inputp namelist  with value .true.

    writing routines have been somewhat reorganized, the write_upf_module
    provides now the interface for both writing routines, actual code is
    instead in two specific modules. The pseudo_config type and the
    nullify_pseudo config subroutine have been moved in pseudo_types.f90

    write_upf_v2.f90 modified to use FoX libraries instead of iotk

    cleanup and documentation added.
 2018-01-25 19:06:59 +01:00
Paolo Giannozzi 44641d1f43 Cleanup: make.depend, example 12 2018-01-25 09:54:01 +01:00
Paolo Giannozzi 0b8a8602c4 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-25 09:47:03 +01:00
Paolo Giannozzi 3a776a7ec1 Merge branch 'master' of https://gitlab.com/QEF/q-e 2018-01-24 18:20:32 +01:00
Paolo Giannozzi 329ebb9def More harmonization of gradient routines: Gamma tricks to spare a FFT, 
use internal variable dft%lgamma instead of global variable gamma_only
(in the future they might have a slightly different meaning), obsolete
routines removed. To be done: CP
 2018-01-24 18:18:15 +01:00
giannozz 09b40c5c46 Merge branch 'newautotools' into 'master' 
configure.ac now compatible with autoconf 2.69

See merge request QEF/q-e!7
 2018-01-24 16:49:00 +00:00
Pietro Bonfa fb0dc5b032 configure.ac now compatible with autoconf 2.69 2018-01-24 17:12:19 +01:00
Stefano de Gironcoli 23893921e1 ignore test.out.* and test.err.* intest-suite when listing modified/untracked files 2018-01-24 10:04:08 +01:00
Stefano de Gironcoli 4c0f7a2baf fft_set_nl and fft_set_nlm unified in a single routine. mill is optional output. 2018-01-24 07:31:29 +01:00