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127 Commits

Author SHA1 Message Date
Paolo Giannozzi 10d28bb42d CCCP, pardon, cppp cleanup 
Now cppp.x prints the correct type of atoms. Shouldn't be needed to specify it,
though, since it is written in data files. Fixes issue #474
 2024-02-29 17:07:30 +01:00
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
Pietro Delugas 071ff0f957 chore: update version headers 
fortran source and documentation tex files
 2023-12-15 09:47:00 +01:00
Riccardo Bertossa b7845e8128 change of timestep is performed automatically when needed 
added dt of the last timestep (it can change with the autopilot module) in the xml file
the dt is read from the xml during the restart, and the code performs some additional
safety checks if the old method of changing the dt is used. If no change of timestep is
specified in the input, if the code detects that the old timestep and the new timesteps
differ more than 10^-6 hartree atomic units, the change of timestep is performed automatically
and a NOTE is printed in the output.

using of the old method is discouraged since it is error-prone

added test in the test suite to test a change of dt restart

removed documentation of the old method
 2023-06-07 16:31:46 +02:00
Riccardo Bertossa 9e94f6b2a8 update CP pandoc html template to show version and qe logo 2023-03-31 11:02:18 +02:00
Tone Kokalj 6c2f278214 Documentation INPUT_*.* files updated to version 7.2 2023-03-18 21:16:43 +01:00
Tone Kokalj 4949f7911e Makefile enhanced to better handle the INPUT_*.def --> to INPUT_*.html|txt conversion, their linking to ../../Doc, and cleaning 2023-03-18 21:12:29 +01:00
giannozz ccf9b52f38 Small things 2023-03-16 14:59:02 +00:00
Riccardo Bertossa 67e6882a86 CP user-guide update 2023-03-14 11:42:50 +00:00
Riccardo Bertossa 0cf00a1dc9 ensemble dft tests. 
checked that a molecular dynamics calculation produces the same trajectory with ensemble dft in cp.x and pw.x, for an 8 atom Al system, with gaussian smearing and both nlcc and ultrasoft pseudos. The difference between the trajectory was negligible in the tested range of ~0.5ps.

Added tests for ultrasoft and norm conserving.
 2023-01-18 17:44:40 +01:00
giannozz 9f12bd90bb Merge branch 'doc-update' into 'develop' 
added complicated pandoc command and pandoc tex template for md doc conversion

See merge request QEF/q-e!1944
 2022-11-08 20:57:08 +00:00
Laurent Pizzagalli 742e1c46e5 Documentation updated for External Force Fields 2022-08-24 14:44:14 +02:00
Riccardo Bertossa e5e50dffb3 cpv doc: added metadata csquotes for old pandoc version 2022-08-23 13:08:24 +02:00
Riccardo Bertossa 239225831e small modification to pandoc_template and output file for CP documentation 2022-08-22 19:00:06 +02:00
Riccardo Bertossa 34f4bef152 added complicated pandoc command and pandoc tex template to convert the markdown file in CPV Doc directory to a nice pdf and a nice html that can be uploaded to the website 2022-08-08 17:34:01 +02:00
Laurent Pizzagalli 8afe7cc767 Planar LJ potential added + New variable definition in INPUT_*.def 2022-08-02 10:44:13 +02:00
Hsin-Yu Ko 78f9637333 Add only doc files 2022-06-22 23:01:56 -04:00
Hsin-Yu Ko 7ea54d9f74 Revert "update documentation" 
This reverts commit 11c1c07867.
 2022-06-22 23:01:14 -04:00
Hsin-Yu Ko 11c1c07867 update documentation 2022-06-22 22:25:39 -04:00
Paolo Giannozzi b50e74bb90 [skip-CI] Small documentation updates 2022-06-18 22:44:50 +02:00
Paolo Giannozzi f6f9e4c781 Prevention of input file trouble 
Repeating everywhere that input files should be plain ASCII text files
 2022-04-29 17:06:05 +02:00
Tone Kokalj 161c07e8ee version set to 7.0 2021-12-18 20:18:13 +01:00
Paolo Giannozzi 1b51cbd216 [skip-CI] More CP doc updates 2021-12-04 21:58:34 +01:00
Paolo Giannozzi edf7138b54 [skip-CI] CP doc updated 2021-12-04 21:39:04 +01:00
giannozz 504754f83e Merge branch 'update_doc' into 'develop' 
added very important information in CP's user guide

See merge request QEF/q-e!1635
 2021-11-23 21:23:05 +00:00
Riccardo Bertossa b3fd38a574 updated doc 
todo: make docs

run make in CPV/Doc
 2021-11-20 20:46:25 +01:00
Riccardo Bertossa 2c930b68c0 added very important information in CP's user guide 2021-11-18 16:13:46 +01:00
Paolo Giannozzi 8b40f2aef6 [skip-CI] Small documentation updates: 
- Correct default value (Mahmoud)
- Update GPU documentation
 2021-10-08 18:19:21 +02:00
giannozz 6b9d6677b5 [skip-CI] CP user guide updated 2021-09-02 18:44:12 +00:00
Riccardo Bertossa aff1dc1131 [CPV] updated autopilot guide, inserted link to autopilot guide in user guide 2021-05-21 12:23:40 +02:00
Riccardo Bertossa d65e156e98 typos 2021-05-11 16:36:30 +02:00
Riccardo Bertossa 9da87d0c21 added output description in cp user guide 2021-05-11 16:31:43 +02:00
Riccardo Bertossa 8a4f0f8924 updated tex formulas for gitlab markdown. 
Fixed small error in doc cp from last doc commit
 2021-05-11 15:23:27 +02:00
Riccardo Bertossa 1565918e1d updated definitions of ndr and ndw in CP input description 
(suggestion of Tone Kokalj)
 2021-05-07 17:23:26 +02:00
Tone Kokalj 71f5ab4451 a.u typo correction 2021-04-20 20:27:42 +02:00
Tone Kokalj 3bad426c2f Improving the AUTOPILOT definition, so that QE-emacs-modes will 
recognize AUTOPILOT, ENDRULES, and on_step keywords.
 2021-04-20 18:49:51 +02:00
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
Paolo Giannozzi 9b658b778a [skip-CI] Documentation regenerated 2020-11-23 08:41:17 +00:00
Hsin-Yu Ko 4b4911443a correct missing initialization of d1 (exx_cg) in the halo region that could have unexpected behavior 2020-11-16 20:59:07 +00:00
Paolo Giannozzi bbe9c1a411 [skip-CI] Confusion between IONIC_VELOCITIES and ATOMIC_VELOCITIES: the latter 
should be used (although most simiar variables are "ionic", not "atomic")
 2020-11-12 21:48:31 +01:00
Paolo Giannozzi 04c2d90c2b Do not keep two versions of the same file 2020-11-06 15:19:03 +00:00
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 536f454e14 Version number updated to 6.6 2020-07-17 09:32:53 +02:00
giannozz d90b7f6281 Documentation updated 2019-11-28 11:06:47 +01:00
giannozz 962a723a9d Axis for case ibrav=-13 aligned to what is typically found in the literature 2019-08-26 12:34:26 +02:00
Paolo Giannozzi b63f262871 CPPP cleanup 
Removal of replicated / unimplemented / untested features in cppp.x
(not that remaining ones are tested), (pseudo-)documentation updated
 2019-08-18 22:10:03 +02:00
Pietro Delugas 13b2fe1754 [Skip-CI] updating documentation pdf files 2019-03-04 13:55:13 +01:00
Paolo Giannozzi 6ab7abb6f6 html and txt manuals updated 2019-03-01 18:00:27 +01:00