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build-cmake.yml
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implemented up2n for crystals build-cmake #1093: Commit c73f96a pushed by aoterodelaroza
February 8, 2024 09:51 6m 15s master
master
February 8, 2024 09:51 6m 15s
implemented nid0,id0,iz0,ispc0 in list_near_atoms build-cmake #1092: Commit db2c024 pushed by aoterodelaroza
February 7, 2024 22:50 4m 50s master
master
February 7, 2024 22:50 4m 50s
implemented up2dsp, up2dcidx in list_near_atoms build-cmake #1091: Commit 12e46bd pushed by aoterodelaroza
February 7, 2024 22:05 5m 15s master
master
February 7, 2024 22:05 5m 15s
new environs work for molecules build-cmake #1090: Commit 156cfaf pushed by aoterodelaroza
February 7, 2024 21:30 5m 29s master
master
February 7, 2024 21:30 5m 29s
fix doubly defined f3temp build-cmake #1089: Commit bafea7b pushed by aoterodelaroza
February 6, 2024 08:25 6m 1s master
master
February 6, 2024 08:25 6m 1s
initial implementation of simpler atomic environments build-cmake #1088: Commit 2841f92 pushed by aoterodelaroza
February 4, 2024 09:32 6m 20s master
master
February 4, 2024 09:32 6m 20s
handle environment pointers in regenerate_system_pointers build-cmake #1087: Commit 815957a pushed by aoterodelaroza
February 2, 2024 11:58 11m 17s master
master
February 2, 2024 11:58 11m 17s
variable and getpixel cleanup build-cmake #1086: Commit f9fa229 pushed by aoterodelaroza
February 2, 2024 11:40 7m 5s master
master
February 2, 2024 11:40 7m 5s
initial nsys = 20, nullify thread pointer, stop initialization if rea… build-cmake #1085: Commit aee4f82 pushed by aoterodelaroza
February 2, 2024 11:25 5m 30s master
master
February 2, 2024 11:25 5m 30s
read integers and handle unknown atoms in gjf inputs build-cmake #1084: Commit a0c9b03 pushed by aoterodelaroza
February 2, 2024 07:02 6m 43s master
master
February 2, 2024 07:02 6m 43s
add f%c to system pointer refresh build-cmake #1083: Commit 41ff2f2 pushed by aoterodelaroza
February 1, 2024 23:01 7m 14s master
master
February 1, 2024 23:01 7m 14s
crystal in system is now allocatable build-cmake #1082: Commit d43d129 pushed by aoterodelaroza
February 1, 2024 22:56 7m 18s master
master
February 1, 2024 22:56 7m 18s
create regenerate_system_pointers build-cmake #1081: Commit f03c13f pushed by aoterodelaroza
February 1, 2024 22:22 7m 14s master
master
February 1, 2024 22:22 7m 14s
regenerate pointers when move_alloc is used build-cmake #1080: Commit 703300c pushed by aoterodelaroza
February 1, 2024 22:18 7m 18s master
master
February 1, 2024 22:18 7m 18s
finish DI3 output tables build-cmake #1079: Commit 80bdf65 pushed by aoterodelaroza
January 30, 2024 21:57 6m 55s master
master
January 30, 2024 21:57 6m 55s
some more tweaks re di3 output table build-cmake #1078: Commit 291d92d pushed by aoterodelaroza
January 30, 2024 14:49 5m 34s master
master
January 30, 2024 14:49 5m 34s
first implementation of di3 output tables build-cmake #1077: Commit 0cf9ad3 pushed by aoterodelaroza
January 29, 2024 14:01 9m 23s master
master
January 29, 2024 14:01 9m 23s
clean up 3c(in) and 3c(out) output build-cmake #1076: Commit 445534b pushed by aoterodelaroza
January 29, 2024 12:43 7m 16s master
master
January 29, 2024 12:43 7m 16s
set the limits of the DI3 calculation build-cmake #1075: Commit 7fd3f94 pushed by aoterodelaroza
January 29, 2024 11:09 5m 33s master
master
January 29, 2024 11:09 5m 33s
di3_atom1 and di3_atom2 fields in integrable build-cmake #1074: Commit b93bfe2 pushed by aoterodelaroza
January 24, 2024 22:56 4m 54s master
master
January 24, 2024 22:56 4m 54s
some more fixes to the di3 code build-cmake #1073: Commit 3999c95 pushed by aoterodelaroza
January 22, 2024 16:16 8m 28s master
master
January 22, 2024 16:16 8m 28s
do not write the shown message in tree if no systems loaded build-cmake #1072: Commit bfbc9ac pushed by aoterodelaroza
January 21, 2024 10:36 5m 4s master
master
January 21, 2024 10:36 5m 4s
fix template & help menus build-cmake #1071: Commit 6fa8cfd pushed by aoterodelaroza
January 19, 2024 11:58 7m 27s master
master
January 19, 2024 11:58 7m 27s
remove -> close; shown/total in tree build-cmake #1070: Commit 3c6bc48 pushed by aoterodelaroza
January 19, 2024 11:38 6m 4s master
master
January 19, 2024 11:38 6m 4s
re-do the tree buttons build-cmake #1069: Commit d6ebf21 pushed by aoterodelaroza
January 19, 2024 11:18 6m 42s master
master
January 19, 2024 11:18 6m 42s