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build-cmake.yml
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update tests build-cmake #1168: Commit da9a617 pushed by aoterodelaroza
March 14, 2024 13:32 6m 23s master
master
March 14, 2024 13:32 6m 23s
remove calculating the rnn2 from the crystal input build-cmake #1167: Commit 3879efe pushed by aoterodelaroza
March 14, 2024 13:31 5m 40s master
master
March 14, 2024 13:31 5m 40s
document hfeval in scalar_value build-cmake #1166: Commit e2009c6 pushed by aoterodelaroza
March 14, 2024 10:15 4m 54s master
master
March 14, 2024 10:15 4m 54s
added a number of Hessian-related field modifiers build-cmake #1165: Commit 686c5a6 pushed by aoterodelaroza
March 14, 2024 10:11 4m 50s master
master
March 14, 2024 10:11 4m 50s
added the types option to discard; support multiple discards build-cmake #1164: Commit 480be06 pushed by aoterodelaroza
March 14, 2024 09:45 4m 44s master
master
March 14, 2024 09:45 4m 44s
convert I to A in qe writer build-cmake #1163: Commit 23fe19f pushed by aoterodelaroza
March 14, 2024 09:09 4m 49s master
master
March 14, 2024 09:09 4m 49s
implemented the TYPES keyword in AUTO build-cmake #1162: Commit 628d7a5 pushed by aoterodelaroza
March 11, 2024 18:48 6m 40s master
master
March 11, 2024 18:48 6m 40s
checks to prevent division by zero in basin plotting; qhull joggle input build-cmake #1161: Commit 01c4450 pushed by aoterodelaroza
March 11, 2024 17:54 5m 7s master
master
March 11, 2024 17:54 5m 7s
transpose crot to avoid temporary arrays in zmat reader build-cmake #1160: Commit 27245dc pushed by aoterodelaroza
March 6, 2024 15:12 6m 49s master
master
March 6, 2024 15:12 6m 49s
first implementation of zmat reader build-cmake #1159: Commit 138b041 pushed by aoterodelaroza
March 6, 2024 15:11 5m 56s master
master
March 6, 2024 15:11 5m 56s
some fixes for simple transformation build-cmake #1158: Commit 67fb1b7 pushed by aoterodelaroza
March 2, 2024 19:21 7m 8s master
master
March 2, 2024 19:21 7m 8s
ignore wyckoff nonsense from spglib build-cmake #1157: Commit 015dab9 pushed by aoterodelaroza
March 1, 2024 21:35 5m 43s master
master
March 1, 2024 21:35 5m 43s
write atomic symbols in a manner CASTEP likes build-cmake #1156: Commit feb2987 pushed by aoterodelaroza
February 23, 2024 15:47 7m 22s master
master
February 23, 2024 15:47 7m 22s
set molecular nlvec and lvec build-cmake #1155: Commit 0152ee2 pushed by aoterodelaroza
February 21, 2024 11:57 6m 59s master
master
February 21, 2024 11:57 6m 59s
some variable cleanup build-cmake #1154: Commit fdd1bc5 pushed by aoterodelaroza
February 21, 2024 11:25 7m 2s master
master
February 21, 2024 11:25 7m 2s
set molecule discrete field build-cmake #1153: Commit 55c0194 pushed by aoterodelaroza
February 21, 2024 10:49 7m 23s master
master
February 21, 2024 10:49 7m 23s
rewrite the fill_molecular_fragments routine build-cmake #1152: Commit aaafaac pushed by aoterodelaroza
February 21, 2024 10:15 5m 48s master
master
February 21, 2024 10:15 5m 48s
add some clarification re formulas trick gaucomp build-cmake #1151: Commit 5ce5953 pushed by aoterodelaroza
February 19, 2024 22:53 4m 47s master
master
February 19, 2024 22:53 4m 47s
implemented specific newcell for simple supercell transformations build-cmake #1150: Commit a8d8aa2 pushed by aoterodelaroza
February 19, 2024 10:04 7m 32s master
master
February 19, 2024 10:04 7m 32s
improve newcell for large size transformations: use Cartesian for com… build-cmake #1149: Commit 1d3ff35 pushed by aoterodelaroza
February 19, 2024 09:34 6m 22s master
master
February 19, 2024 09:34 6m 22s
zpsp referred to species, not atomic numbers; tests updated build-cmake #1148: Commit ca64051 pushed by aoterodelaroza
February 16, 2024 19:47 5m 35s master
master
February 16, 2024 19:47 5m 35s
update ewald tests build-cmake #1147: 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 build-cmake #1146: Commit 6bf142f pushed by aoterodelaroza
February 16, 2024 17:34 5m 55s master
master
February 16, 2024 17:34 5m 55s
redo the zpsp syntax build-cmake #1145: Commit fc7fd8e pushed by aoterodelaroza
February 15, 2024 22:04 5m 5s master
master
February 15, 2024 22:04 5m 5s
clean up ewald from crystal user-defined type build-cmake #1144: Commit 2c21b2a pushed by aoterodelaroza
February 15, 2024 19:46 5m 42s master
master
February 15, 2024 19:46 5m 42s