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418 Commits

Author SHA1 Message Date
fabrizio22 0d87b7f478 update qe version numbers to 7.3.1 2024-02-14 12:16:30 +01:00
Pietro Delugas 6c4c7e20ba chore: update processed documentation 2023-12-15 10:44:40 +01:00
Tone Kokalj 6c2f278214 Documentation INPUT_*.* files updated to version 7.2 2023-03-18 21:16:43 +01:00
Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. 
See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script

Note: some trailing blanks have been removed as well by the script I used.
Use "git diff -b" to see only the true changes.
 2022-09-03 11:53:33 +02:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Tone Kokalj 6a5dbcea51 version set to 7.0 2021-12-18 20:23:09 +01:00
Paolo Giannozzi 92eeab1297 Spin_orbit cleanup 
Module "spin_orb" merged into "noncollin_module": there is little logic in
having two small modules ("upf_spinorb" is the other one) for a handful of
spin-orbit related variables. Morever "noncollin_module" and "spin_orb" are
almost everywhere USEd together.
BEWARE: may break external codes using QE routines.
 2021-11-15 09:40:07 +01:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
Paolo Giannozzi 9900252cd4 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation 
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
 2021-07-16 12:39:10 +02:00
Daniele Cesarini 042a8ca1a0 CMake fixes for shared lib builds and added a CI build for NVHPC 2021-04-06 19:07:49 +00:00
Paolo Giannozzi 86d210a31a Parameter npsx removed from upflib and moved to PWCOND, only place where 
it is used (for no good reason IMHO)
 2021-03-04 11:29:41 +00:00
Paolo Giannozzi 671f25d895 Merge https://gitlab.com/QEF/q-e into devel-upflib 2021-01-19 17:44:14 +00:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
Andrea Ferretti 504ce31a46 init_us_1 moved to upflib 2021-01-16 01:07:21 +01:00
fabrizio22 c1337867b2 XClib - lib name changed 2021-01-06 15:36:00 +01:00
fabrizio22 2f933d101e XClib - lda - scratch 2021-01-06 15:31:24 +01:00
Paolo Giannozzi 8291bff91b The trick to get the version number from file include/qe_version.h 
exported to "make doc"
 2020-11-24 12:37:45 +00:00
giannozz 19808b9be9 Merge branch 'dyn-libs' into 'develop' 
[CMake] Fixed dynamic library compilation

See merge request QEF/q-e!1208
 2020-11-23 12:31:06 +00:00
Daniele Cesarini b2a4a6b89f Fixed shared library compilation 2020-11-23 12:16:32 +01:00
Paolo Giannozzi 9b658b778a [skip-CI] Documentation regenerated 2020-11-23 08:41:17 +00:00
Ye Luo bb3b8cf8b4 Remove iotk dependency in cmake. 2020-09-30 21:09:48 -05:00
Daniele Cesarini 2940caddd6 Dependencies to compile QE in shared libraries 2020-09-29 18:11:33 +02:00
Daniele Cesarini fc09ef40e4 Removed cmake function preprocessing and replaced with _qe_add_global_target 2020-09-29 18:11:32 +02:00
Daniele Cesarini 90840d6caf Fix preprocessor flags for Fortran files 2020-09-29 18:11:32 +02:00
Daniele Cesarini d912e3905c Added missing QE packagies to cmake 2020-09-29 18:11:31 +02:00
giannozz aa272a9444 *.pdf, html, txt files updated 2020-07-17 10:44:05 +02:00
giannozz 32a6dbab24 VERSION=git changed to VERSION=6.6 in Makefiles. The documentation machinery 
is completely crazy: one has to change the version number in 1001 places
 2020-07-17 10:32:01 +02:00
Paolo Giannozzi 2b2f7a9906 There was a radial grid in upf%, an additional one with more variables (of 
questionable usefulness) in upf%grid%, and finally another one in module atom,
pointing to the former, or vice versa. The latter was set when the pseudo file
were read. I don't think this makes sense, so I removed upf%grid and set up the
grid in module atom after the upf variable is read.
BEWARE: not sure I correctly decyphered the (il)logic of grids in atomic/src/.
Additionally: fixed a few more glitches in the broadcast of upf%.
 2020-04-28 08:15:50 +00:00
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
Paolo Giannozzi 617f964bc7 Script for dependencies and make.depend updated 2020-03-12 14:14:13 +00:00
giannozz 06ba618652 iotk removed from PWCOND. Restart files are written as plain text files. 
May or may not work.
 2020-03-03 22:05:45 +01:00
Carlo Cavazzoni 2af0e629ab Revert "Merge branch 'revert-c25e9f31' into 'develop'" 
This reverts merge request !775
 2020-02-01 09:14:20 +00:00
Carlo Cavazzoni a91d32bc5f Revert "Merge branch 'develop' of gitlab.com:QEF/q-e into develop" 
This reverts commit c25e9f3126
 2020-02-01 08:58:44 +00:00
giannozz f47d5d99c9 More zdotc removal 2020-01-27 21:11:00 +01:00
Paolo Giannozzi 65ad76580f Removal of unused variables, added one ONLY 2020-01-13 12:25:42 +00:00
Paolo Giannozzi 1684cad3b9 make.depend updated 2020-01-05 08:56:38 +01:00
Paolo Giannozzi a260109070 See comments in https://gitlab.com/QEF/q-e/merge_requests/721 2019-12-29 20:39:59 +01:00
Paolo Giannozzi afa7b1319a More removal of unused variables 2019-08-21 09:54:16 +02:00
Paolo Giannozzi 6ab7abb6f6 html and txt manuals updated 2019-03-01 18:00:27 +01:00
Paolo Giannozzi 6834a502ef [Skip-CI] Obsolete version 'svn' replaced by 'git'; various .PHONY of questionable 
usefulness, referring to no longer existing procedure devised for svn, removed
 2019-03-01 17:42:56 +01:00
Paolo Giannozzi f65046d3a9 Check in PWCOND suggested by ALexander Smogunov 2019-02-28 22:03:22 +01:00
Paolo Giannozzi 121edf52c8 [Skip-CI] ATOMIC_POSITIONS and CELL_PARAMETERS cards without units are 
officially deprecated but there were several tests and examples using them
 2019-02-23 22:45:29 +01:00
Paolo Giannozzi e7917e48a2 More cleanup of obsolete variables in examples 2019-02-22 22:20:39 +01:00
Paolo Giannozzi 814c3d5615 Cleanup of parallel modules: 
- mp_world and world_comm should be used only in MPI initialization,
  not directly in codes - replaced by mp_images and intra_image_comm
  (except in a few cases whose usage is unclear to me)
- mp_global should be used only to provide initialization routines
  mp_startup, mp_global_end
- specific mp_* modules should be used for parallelization level on *
  (* = images, pools, bands, orhtoh, ...)
Nothing actually changes (I hope) but things will look cleaner if the module
for the required parallelization level is USEd instead of a generic one that
does too meny things at the same time. The final goal of this operation is to
better disentangle the various parallelization levels and to have a better
organized, more granular MPI initialization that does not introduces artificial
and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW
 2019-01-31 15:51:00 +01:00
fabrizio22 d8419017dd a couple of newlsda corrections on HP and PWCOND 2019-01-24 16:29:17 +01:00
Paolo Giannozzi a3f54e002a Cleanup: make.depend updated, unused references removed, removed ^M 
PLEASE DO NOT COMMIT FILES CONTAINING DOS ^M CHARACTERS
 2019-01-22 21:22:13 +01:00