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Author	SHA1	Message	Date
Jeff Hammond	2c2da74287	remove USE_FCD junk ... Signed-off-by: Jeff Hammond <jeff.science@gmail.com>	2024-02-27 09:24:07 +02:00
Jeff Hammond	4f69fc38a1	remove USE_FCD	2024-02-27 09:24:07 +02:00
Jeff Hammond	6ba1b709ff	remove USE_FCD	2024-02-27 09:24:07 +02:00
Jeff Hammond	9cecd5f983	remove USE_FCD	2024-02-27 09:24:07 +02:00
Jeff Hammond	76b4d005de	remove USE_FCD	2024-02-27 09:24:07 +02:00
Jeff Hammond	d3894df159	remove USE_FCD	2024-02-27 09:24:07 +02:00
Jeff Hammond	b9a22e7402	remove USE_FCD	2024-02-27 09:24:06 +02:00
Jeff Hammond	ab4279051c	remove USE_FCD	2024-02-27 09:24:06 +02:00
Jeff Hammond	2b0cde0cb7	remove USE_FCD	2024-02-27 09:24:06 +02:00
Jeff Hammond	32f896b96e	remove USE_FCD	2024-02-27 09:24:06 +02:00
Jeff Hammond	c1bd23b7b0	remove USE_FCD	2024-02-27 09:24:06 +02:00
Jeff Hammond	26eba352ec	remove Cray FCD string junk ... Signed-off-by: Jeff Hammond <jeff.science@gmail.com>	2024-02-27 09:24:06 +02:00
Jeff Hammond	f3ea2384f6	remove Cray/FCD and use ISO C decl ... Signed-off-by: Jeff Hammond <jeff.science@gmail.com>	2024-02-27 09:24:06 +02:00
Jeff Hammond	52ebb2dd5c	remove all the __crayx1 preprocessing ... Cray X1 is a dead platform. Most of this is related to weirdness in Cray Fortran character/string handling. Signed-off-by: Jeff Hammond <jeff.science@gmail.com>	2024-02-27 09:24:04 +02:00
Jeff Hammond	3f100a3288	remove all the __crayx1 preprocessing ... Cray X1 is a dead platform. Most of this is related to weirdness in Cray Fortran character/string handling. Signed-off-by: Jeff Hammond <jeff.science@gmail.com>	2024-02-27 09:21:54 +02:00
NWChem: Open Source High-Performance Computational Chemistry	1539d432fc	Merge pull request #952 from edoapra/flaccid-fraction ... updates	2024-02-23 12:24:10 -08:00
edoapra	1944725763	fix flang-new compilation	2024-02-23 10:20:02 -08:00
edoapra	53f8cac0fb	new shields	2024-02-22 18:10:07 -08:00
edoapra	2b2ca757dc	arm64 actions	2024-02-22 18:08:20 -08:00
edoapra	82545c6862	workaround: set PYTHONVERSION	2024-02-22 17:31:14 -08:00
edoapra	943b18a1ec	speed-up compile process	2024-02-22 13:08:31 -08:00
edoapra	8bff776f4b	brought back guess_dens for zora	2024-02-21 12:47:04 -08:00
edoapra	5ecb8bf028	realclean deletes the caching txt files	2024-02-20 17:21:47 -08:00
edoapra	040c424aaf	added x2c_guess	2024-02-02 18:40:05 -08:00
NWChem: Open Source High-Performance Computational Chemistry	d3bbacb696	Merge pull request #948 from edoapra/flaccid-fraction ... tweak parallel compile for OpenBLAS	2024-02-02 17:12:45 -08:00
edoapra	6749dd21dd	tweak parallel compile	2024-02-02 17:07:27 -08:00
NWChem: Open Source High-Performance Computational Chemistry	0ea95b4f39	Merge pull request #947 from edoapra/flaccid-fraction ... another episode in the ARFLAGS saga	2024-02-01 10:06:31 -08:00
edoapra	24d019d4d8	another episode in the ARFLAGS saga	2024-01-31 20:48:19 -08:00
NWChem: Open Source High-Performance Computational Chemistry	5829ed2e5f	Merge pull request #946 from edoapra/flaccid-fraction ... fix OpenBLAS cross compiling	2024-01-31 17:38:15 -08:00
edoapra	dae5a4de1b	another episode in the ARFLAGS saga	2024-01-31 15:26:27 -08:00
edoapra	c3b4883201	fix cross compiling	2024-01-31 09:58:28 -08:00
NWChem: Open Source High-Performance Computational Chemistry	270de2eadb	Merge pull request #944 from hjjvandam/parallel_string_ii ... Adding parallelization over beads to the string method	2024-01-22 19:14:08 -08:00
Hubertus van Dam	ef8723687a	Adding parallelization over beads to the string method	2024-01-22 13:54:27 -05:00
edoapra	b7f5b5743f	bump actions/checkout and actions/cache [ci skip]	2024-01-22 10:00:09 -08:00
NWChem: Open Source High-Performance Computational Chemistry	788593fde2	Merge pull request #943 from lachlanbelcher/columbus_sonadc_7 ... Columbus sonadc 7	2024-01-22 09:55:23 -08:00
edoapra	dfdb9a0b9e	log compilation [ci skip]	2024-01-21 11:25:55 -08:00
lachlanbelcher	897a5f0ab1	Update int_2e_sifs_b.F ... Removing superfluous use of ifmt	2024-01-21 15:36:01 -03:00
lachlanbelcher	504a67ab2e	Update sifs_2e_task.F ... Removing superfluous passing of ifmt	2024-01-21 15:35:17 -03:00
lachlanbelcher	f77b7c4467	Update int_2e_sifs_a.F ... Removing superfluous passing of ifmt	2024-01-21 15:34:22 -03:00
lachlanbelcher	34831ea137	Update int_2e_sifs.F ... Removing superfluous passing of ifmt	2024-01-21 15:33:26 -03:00
lachlanbelcher	2edc74134f	Update int_so_sifs.F ... Removing superfluous use of ifmt1	2024-01-21 15:32:37 -03:00
lachlanbelcher	84b531fb1e	Update int_mom_sifs.F ... Removing superfluous use of ifmt1	2024-01-21 15:31:39 -03:00
lachlanbelcher	f6dc1b8ea6	Update int_1e_sifs.F ... removing superfluous passing of ifmt1	2024-01-21 15:30:46 -03:00
lachlanbelcher	9994c8e13f	Update wrt_dft_aoints.F ... Removing superfluous passing of ifmt/ifmt1	2024-01-21 15:29:00 -03:00
lachlanbelcher	ff481745e7	Update rd_d2bl.F ... removed ifmt from call to sifrd2 -- carry over from previous version of sifs	2024-01-21 14:56:37 -03:00
edoapra	147529ce2b	formatting [ci skip]	2024-01-20 11:52:43 -08:00
edoapra	c18cbe65d4	formatting [ci skip]	2024-01-20 11:46:24 -08:00
edoapra	affad5f087	formatting [ci skip]	2024-01-20 11:30:25 -08:00
edoapra	900e7cc7f7	formatting [ci skip]	2024-01-20 11:20:01 -08:00
edoapra	a4689b1bfa	update [ci skip]	2024-01-20 11:12:03 -08:00