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301 Commits

Author SHA1 Message Date
Pietro Delugas 944ac6d248 updating version numbers 2022-06-04 08:44:10 +00:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Paolo Giannozzi a5e9449b32 NEB also calls setup. Now it should work as well. 2022-01-06 19:15:21 +01:00
Minoru Otani 1d0501e5b4 update ESM example (NEB) 2021-12-29 16:08:38 +09:00
Minoru Otani 4eb861262f del dupulicate pot. stat. contribution 2021-12-29 16:08:38 +09:00
Minoru Otani f5fa8d2c19 rebase rism to develop 2021-12-29 16:08:05 +09:00
Satomichi Nishihara c459d24d64 fix compute_scf.f90 2021-12-29 16:07:12 +09:00
Satomichi Nishihara 9c329edb7c update make.depend 2021-12-29 16:07:11 +09:00
Satomichi Nishihara 0d7d749371 merge RISM-code 2021-12-29 16:07:10 +09:00
Ye Luo 10dda1a497 Move custom targets to individual components. 2021-12-22 10:23:40 -06:00
Tone Kokalj ce290a474f version set to 7.0 2021-12-18 20:19:27 +01:00
Paolo Giannozzi 76d3de1140 Version number pushed, CMake version specified 2021-11-29 14:13:36 +01:00
Paolo Giannozzi 5d74f827c4 Remove make.depend files from git 2021-10-24 21:29:29 +02:00
giannozz 8495cdf4aa Merge branch 'develop' into 'us_acc' 
# Conflicts:
#   GWW/gww/Makefile
#   GWW/simple_bse/Makefile
#   GWW/simple_ip/Makefile
#   HP/src/hp_solve_linear_system.f90
#   PHonon/PH/solve_e.f90
#   PHonon/PH/solve_linter.f90
#   QEHeat/src/make.depend
 2021-09-03 19:31:23 +00:00
Ivan Carnimeo a5f38e49a7 FIX: compilation issues with -acc 
- duplicated files renamed
	- duplicated turbo_spectrum.o removed from libtddfpt.a
	- dependencies updated
 2021-09-02 19:27:15 +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
Paolo Giannozzi bc80abbe72 Documentation again 2021-07-14 14:29:49 +02:00
Ye Luo a4c6bfaa99 Move Modules/wrappers.f90 to UtilXlib/clib_wrappers.f90 2021-06-19 19:44:23 -05:00
Paolo Giannozzi 7ea693e7f8 Final cleanup: added routine moved to separate file 2021-06-05 17:58:52 +02:00
Paolo Giannozzi cf79e0c976 NEB now works even if images do not see the input file 2021-06-05 15:35:05 +02:00
Paolo Giannozzi 2c7b158cac Some adidtional cleanup 2021-06-04 09:28:39 +02:00
Paolo Giannozzi d0d7afd278 Much simpler parsing 2021-06-04 08:50:02 +02:00
Paolo Giannozzi c8eb8ad894 Input file parsing somewhat simplified 
Still not working with images, if some image cannot see input files
 2021-06-04 08:26:46 +02:00
Paolo Giannozzi 3eaca3ef4a NEB I/O cleanup 
Ensure that only one processor reads the neb.dat file, even when using images.
 2021-06-03 11:45:45 +02:00
Daniele Cesarini 586f66aadf Introduce CUDA support in CMake with some refactoring. 2021-01-18 14:50:50 +00:00
giannozz d99ce05cf0 Merge branch 'xc_lib' into 'develop' 
XClib

See merge request QEF/q-e!1274
 2021-01-15 15:50:06 +00:00
Paolo Giannozzi 52a4a8c8f6 More parallel linear-algebra initalization, plus updates to make.depend 2021-01-12 12:31:57 +00:00
fabrizio22 748952ba8a XClib - dumb mistakes fixed 2021-01-06 16:06:22 +01:00
fabrizio22 46494302bd XClib - beef interfaces only in XClib (by Paolo) 2021-01-06 16:06:22 +01:00
fabrizio22 509ce8ad64 XClib - all in module xc_lib 2021-01-06 15:42:52 +01:00
fabrizio22 65a3bed86c XClib - funct into XClib - all fldrs 2021-01-06 15:36:00 +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
MinoruOtani c23a35a65d update NEB manual (FCP) 2020-12-30 22:18:36 +09:00
MinoruOtani 613939ff9f update NEB/examples/ESM_example 
Update the examples of the NEB+constant-mu method to make
it more appropriate.
 2020-12-30 22:18:36 +09:00
MinoruOtani f7d2974c33 add gcscf info in stdout 2020-12-30 22:13:49 +09:00
MinoruOtani 9c90f51889 fix CMakefile for neb 2020-12-24 13:09:18 +09:00
Satoshi Hagiwara 4b66f86994 Remove directive(LBFGS_LSR1) in NEB+FCP 2020-12-24 13:09:18 +09:00
MinoruOtani 6293b9a490 update ESM_example in PW & NEB for GCSCF 2020-12-24 13:09:17 +09:00
Satoshi Hagiwara 86c7872faf add GC-SCF (S. Nishihara) 2020-12-24 13:09:17 +09:00
MinoruOtani 31e950e5b6 update ESM_example in PW & NEB for FCP 2020-12-24 13:09:17 +09:00
SatoshiHagiwara 1377cf1f37 In FCP+NEB, potentio-stat contribution is added 2020-12-24 13:09:16 +09:00
MinoruOtani ca7e4c7a8d fix FCP 
lfcpopt & lfcpdyn are replaced by lfcp.
 2020-12-24 13:09:16 +09:00
MinoruOtani 231aab1a34 update ESM_example in PW & NEB 2020-12-24 13:09:16 +09:00
afonari fa9a2670e8 Added example comments in neb0.in 2020-12-11 14:16:19 +00:00
afonari bd31b063b2 Added # to mark comments in NEB input 2020-12-11 14:13:42 +00:00
afonari a70f3226c2 Allows comments in NEB input 2020-12-11 08:18:02 +00:00
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