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30075 commits 19 branches 20 tags 385 MiB
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25519 commits

Author SHA1 Message Date
edoapra
b94b06c154
new arg added 2023-03-04 09:23:07 -08:00
edoapra
962d019ba5
fix print options 2023-03-04 09:23:06 -08:00
edoapra
9c527b229d
strip debug symbols 2023-03-04 09:23:05 -08:00
edoapra
b0881d30e0
set dftguess calls dft/hfexch from a scf task 2023-03-04 09:23:05 -08:00
edoapra
dec7cefc12
back_to_atguess directive: if d_e > 1d-1 after back_to_atguess cycles, back to at guess 2023-03-04 09:23:04 -08:00
edoapra
c974f519eb
cat config.log on failure 2023-03-04 09:21:29 -08:00
Jochen Autschbach
cb55e4f911
updated IBO construction to allow for occupied and virtuals. 
localization input and driver were updated, along with the QA job
localize-ibo-aa. nwparse.pl now tests for completion of IBO run
 2023-03-04 09:21:09 -08:00
edoapra
e79ee6344c
fix lib name 2023-02-26 10:15:49 -08:00
edoapra
a56f99300a
rename libxc libxc to libnwc_xc* to avoid using system libxc libs when USE_LIBXC=1 2023-02-26 10:15:39 -08:00
edoapra
8fb7c223bd brew detection only on mac 2023-02-24 15:31:46 -08:00
edoapra
aae0e105a4
guess location of hwloc without pkg-config 2023-02-23 17:15:07 -08:00
edoapra
11873d6bc6
guess location of hwloc without pkg-config 2023-02-23 17:14:49 -08:00
edoapra
b80cc23ce6
always print roots decrease 2023-02-03 09:47:16 -08:00
edoapra
a091110664
redefined nstates if tddft_iguess has decreased nroots 2023-02-03 09:47:15 -08:00
edoapra
0608308267
fix undefiened 2023-02-03 09:47:15 -08:00
edoapra
3d77028c25
mirroring no longer default 2023-02-03 09:45:17 -08:00
edoapra
98062a351a
debug ga_destroy failure 2023-02-03 09:45:17 -08:00
edoapra
b164a38584
fix undefined 2023-02-03 09:45:16 -08:00
edoapra
b556e5f295
check memory for mirroring 2023-02-03 09:45:16 -08:00
edoapra
222f9a0aad
disable mirroring with mp2:tuhfreplicated=f 2023-02-03 09:44:40 -08:00
edoapra
542e7776d5
LIBXC_MODDIR location of libxc f90 modules eg. fedora /usr/lib64/gfortran/modules 2023-01-21 18:17:21 -08:00
edoapra
ceeecfa623
NO_NWPWXC_VDW3A=1 triggers nwpwxc_vdw3a_stub.F instead of downloading dftd3 https://github.com/nwchemgit/nwchem/issues/723 2023-01-20 23:35:53 -08:00
edoapra
dc8ddbdd03
retry wget 2023-01-20 23:35:53 -08:00
edoapra
e6c4e5ae0d
fix stray \ grep warning 2023-01-20 23:35:52 -08:00
edoapra
422811066e
replace egrep with grep to keep fedora happy 2023-01-20 23:35:52 -08:00
edoapra
b30d353f4e
retry wget 2023-01-20 23:35:51 -08:00
edoapra
eb744ccf36
use dftd3 method to address zero small denominators 2023-01-20 23:35:51 -08:00
edoapra
0582c31d1f
libxc 6.1.0 2023-01-13 18:04:21 -08:00
edoapra
4e0747abb4
fix error termination 2023-01-13 18:04:17 -08:00
edoapra
eab2c622f2
improved check on patch command 2023-01-13 18:04:13 -08:00
edoapra
cbe7f14342
URL change for dftd3 2023-01-06 20:53:44 -08:00
edoapra
5d279ad92b
backing off commit 58800d4f3b 2023-01-06 16:39:20 -08:00
edoapra
2d6a88d37c
force user to set BLAS_SIZE & SCALAPACK_SIZE 2023-01-06 16:23:41 -08:00
edoapra
359e43479e
fix merge operations 2023-01-06 15:32:54 -08:00
edoapra
d8e6e7e92a
mirroring to improve parallelization 2023-01-06 15:32:38 -08:00
edoapra
c41a64019d
more long to size_t 2023-01-06 15:31:22 -08:00
edoapra
069870b42f
typo 2023-01-06 15:31:03 -08:00
edoapra
86f305f5aa
default mp2:copyback back to .false. 2023-01-06 12:43:51 -08:00
edoapra
029eac1f76
trying to improve parallelization 2023-01-06 12:42:59 -08:00
edoapra
249971f999
fix for recent clang 2022-12-21 16:49:22 -08:00
edoapra
3969c5c9c5
size_t for LLP64 pointers 2022-12-21 16:49:19 -08:00
edoapra
fd74cdaa93
used ga 582 from https://github.com/GlobalArrays 2022-12-21 16:48:38 -08:00
edoapra
5a5a9844ad
fix for shell conditional 2022-12-21 16:46:50 -08:00
edoapra
c2f089e638
fix for V=1 2022-12-21 16:46:21 -08:00
edoapra
d5246541f1
keep tools compilation quiet with make V=0 or V=-1 2022-12-21 16:45:31 -08:00
edoapra
87dbe4d16d
I_MPI_CC 2022-12-21 16:20:44 -08:00
edoapra
0f3380227c
use O1 for amdclang 15 since segvs on openblas 2022-12-21 16:20:42 -08:00
Daniel Mejia-Rodriguez
e906d1556f
Adjust sigma threshold (libxc uses the square of this value) 2022-12-21 16:08:38 -08:00
Daniel Mejia-Rodriguez
b8628e3ea6
Changes for LibXC 4.x 2022-12-21 16:08:38 -08:00
edoapra
64eb0f562b
DENABLE_FORTRAN03=ON for version 4 2022-12-17 11:10:00 -08:00