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update tests test-nodata #1169: Commit da9a617 pushed by aoterodelaroza
March 14, 2024 13:32 5m 29s master
master
March 14, 2024 13:32 5m 29s
remove calculating the rnn2 from the crystal input test-nodata #1168: Commit 3879efe pushed by aoterodelaroza
March 14, 2024 13:31 5m 12s master
master
March 14, 2024 13:31 5m 12s
document hfeval in scalar_value test-nodata #1167: Commit e2009c6 pushed by aoterodelaroza
March 14, 2024 10:15 5m 20s master
master
March 14, 2024 10:15 5m 20s
added a number of Hessian-related field modifiers test-nodata #1166: Commit 686c5a6 pushed by aoterodelaroza
March 14, 2024 10:11 5m 14s master
master
March 14, 2024 10:11 5m 14s
added the types option to discard; support multiple discards test-nodata #1165: Commit 480be06 pushed by aoterodelaroza
March 14, 2024 09:45 5m 16s master
master
March 14, 2024 09:45 5m 16s
convert I to A in qe writer test-nodata #1164: Commit 23fe19f pushed by aoterodelaroza
March 14, 2024 09:09 5m 51s master
master
March 14, 2024 09:09 5m 51s
implemented the TYPES keyword in AUTO test-nodata #1163: Commit 628d7a5 pushed by aoterodelaroza
March 11, 2024 18:48 5m 36s master
master
March 11, 2024 18:48 5m 36s
checks to prevent division by zero in basin plotting; qhull joggle input test-nodata #1162: Commit 01c4450 pushed by aoterodelaroza
March 11, 2024 17:54 5m 27s master
master
March 11, 2024 17:54 5m 27s
transpose crot to avoid temporary arrays in zmat reader test-nodata #1161: Commit 27245dc pushed by aoterodelaroza
March 6, 2024 15:12 5m 42s master
master
March 6, 2024 15:12 5m 42s
first implementation of zmat reader test-nodata #1160: Commit 138b041 pushed by aoterodelaroza
March 6, 2024 15:11 5m 50s master
master
March 6, 2024 15:11 5m 50s
some fixes for simple transformation test-nodata #1159: Commit 67fb1b7 pushed by aoterodelaroza
March 2, 2024 19:21 5m 19s master
master
March 2, 2024 19:21 5m 19s
ignore wyckoff nonsense from spglib test-nodata #1158: Commit 015dab9 pushed by aoterodelaroza
March 1, 2024 21:35 5m 26s master
master
March 1, 2024 21:35 5m 26s
write atomic symbols in a manner CASTEP likes test-nodata #1157: Commit feb2987 pushed by aoterodelaroza
February 23, 2024 15:47 5m 16s master
master
February 23, 2024 15:47 5m 16s
set molecular nlvec and lvec test-nodata #1156: Commit 0152ee2 pushed by aoterodelaroza
February 21, 2024 11:57 5m 19s master
master
February 21, 2024 11:57 5m 19s
some variable cleanup test-nodata #1155: Commit fdd1bc5 pushed by aoterodelaroza
February 21, 2024 11:25 5m 10s master
master
February 21, 2024 11:25 5m 10s
set molecule discrete field test-nodata #1154: Commit 55c0194 pushed by aoterodelaroza
February 21, 2024 10:49 5m 31s master
master
February 21, 2024 10:49 5m 31s
rewrite the fill_molecular_fragments routine test-nodata #1153: Commit aaafaac pushed by aoterodelaroza
February 21, 2024 10:15 5m 9s master
master
February 21, 2024 10:15 5m 9s
add some clarification re formulas trick gaucomp test-nodata #1152: Commit 5ce5953 pushed by aoterodelaroza
February 19, 2024 22:53 5m 12s master
master
February 19, 2024 22:53 5m 12s
implemented specific newcell for simple supercell transformations test-nodata #1151: Commit a8d8aa2 pushed by aoterodelaroza
February 19, 2024 10:04 5m 23s master
master
February 19, 2024 10:04 5m 23s
improve newcell for large size transformations: use Cartesian for com… test-nodata #1150: Commit 1d3ff35 pushed by aoterodelaroza
February 19, 2024 09:34 5m 21s master
master
February 19, 2024 09:34 5m 21s
zpsp referred to species, not atomic numbers; tests updated test-nodata #1149: Commit ca64051 pushed by aoterodelaroza
February 16, 2024 19:47 5m 41s master
master
February 16, 2024 19:47 5m 41s
update ewald tests test-nodata #1148: Commit 34a76b3 pushed by aoterodelaroza
February 16, 2024 17:51 7m 17s master
master
February 16, 2024 17:51 7m 17s
require values of zpsp for load as core test-nodata #1147: Commit 6bf142f pushed by aoterodelaroza
February 16, 2024 17:34 5m 43s master
master
February 16, 2024 17:34 5m 43s
redo the zpsp syntax test-nodata #1146: Commit fc7fd8e pushed by aoterodelaroza
February 15, 2024 22:04 5m 13s master
master
February 15, 2024 22:04 5m 13s
clean up ewald from crystal user-defined type test-nodata #1145: Commit 2c21b2a pushed by aoterodelaroza
February 15, 2024 19:46 5m 18s master
master
February 15, 2024 19:46 5m 18s