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update the normal option for pyxtal
tests #805: Commit 46214f8 pushed by qzhu2017
May 31, 2024 17:55 4m 8s master
May 31, 2024 17:55 4m 8s
update db function with gulp calculation with fixed code
tests #804: Commit fcc3634 pushed by qzhu2017
May 30, 2024 21:19 4m 16s master
May 30, 2024 21:19 4m 16s
update db function with gulp calculation
tests #803: Commit 8bf30c0 pushed by qzhu2017
May 30, 2024 21:13 4m 7s master
May 30, 2024 21:13 4m 7s
add db option and update documentation on substitute_1_2
tests #802: Commit 839ab66 pushed by qzhu2017
May 29, 2024 14:14 4m 15s master
May 29, 2024 14:14 4m 15s
update documentation on substitute_1_2
tests #801: Commit d5c83a2 pushed by qzhu2017
May 25, 2024 17:53 4m 8s master
May 25, 2024 17:53 4m 8s
complete substitute_1_2 function
tests #800: Commit 631bf5c pushed by qzhu2017
May 24, 2024 20:13 4m 4s v0.6.7
May 24, 2024 20:13 4m 4s
complete substitute_1_2 function
tests #799: Commit 631bf5c pushed by qzhu2017
May 24, 2024 20:03 4m 10s master
May 24, 2024 20:03 4m 10s
add the control for A-BC substitution to avoiding long time
tests #798: Commit 4faba92 pushed by qzhu2017
May 24, 2024 16:46 4m 3s master
May 24, 2024 16:46 4m 3s
add a routine to make A-BC substitution
tests #797: Commit 449f1ab pushed by qzhu2017
May 23, 2024 03:28 4m 19s master
May 23, 2024 03:28 4m 19s
fix gulp error output
tests #796: Commit 3ae5ab0 pushed by qzhu2017
May 21, 2024 13:47 45m 14s master
May 21, 2024 13:47 45m 14s
fix bug in db.clean_structures
tests #795: Commit bd3a1a5 pushed by qzhu2017
May 20, 2024 03:12 4m 13s master
May 20, 2024 03:12 4m 13s
simplify db export function
tests #794: Commit 024ff96 pushed by qzhu2017
May 20, 2024 00:22 4m 22s master
May 20, 2024 00:22 4m 22s
add error output in gulp
tests #793: Commit 92ed55c pushed by qzhu2017
May 19, 2024 22:15 4m 7s master
May 19, 2024 22:15 4m 7s
add a filter based on dimension
tests #792: Commit e8580d3 pushed by qzhu2017
May 19, 2024 19:52 4m 12s master
May 19, 2024 19:52 4m 12s
update db function
tests #791: Commit 6a45dcb pushed by qzhu2017
May 19, 2024 15:17 4m 4s master
May 19, 2024 15:17 4m 4s
update output from db
tests #790: Commit 33adc88 pushed by qzhu2017
May 17, 2024 12:21 4m 11s master
May 17, 2024 12:21 4m 11s
add the function to print out Pearson Symbol
tests #789: Commit 563ff8b pushed by qzhu2017
May 17, 2024 01:45 4m 14s master
May 17, 2024 01:45 4m 14s
fix scc error in dftb
tests #788: Commit 1c14c01 pushed by qzhu2017
May 17, 2024 00:46 4m 10s master
May 17, 2024 00:46 4m 10s
ignore the SCC error in dftb
tests #787: Commit 7dc6429 pushed by qzhu2017
May 16, 2024 02:45 4m 12s master
May 16, 2024 02:45 4m 12s
new strategy to get dftb energy
tests #786: Commit 9921f86 pushed by qzhu2017
May 16, 2024 00:51 4m 8s master
May 16, 2024 00:51 4m 8s
fix the issue in update_row_dftb/gulp
tests #785: Commit 8bd34d0 pushed by qzhu2017
May 12, 2024 17:39 4m 11s master
May 12, 2024 17:39 4m 11s
support parallel opt for both GULP and DFTB in the db function
tests #784: Commit 2d76593 pushed by qzhu2017
May 11, 2024 03:50 4m 1s master
May 11, 2024 03:50 4m 1s
add parallel support for gulp optimization
tests #783: Commit 2111770 pushed by qzhu2017
May 10, 2024 15:20 4m 16s master
May 10, 2024 15:20 4m 16s
fix from_tabular_representation
tests #782: Commit 3bc54b8 pushed by qzhu2017
May 8, 2024 22:39 4m 6s master
May 8, 2024 22:39 4m 6s
add the update dftb function
tests #781: Commit 365ea7a pushed by qzhu2017
May 6, 2024 19:19 4m 11s master
May 6, 2024 19:19 4m 11s