Timeline
05/14/20:
- 16:04 Changeset [c07c512] by
- full atom Change-Id: Ifbdf72428ce572b25b6d5c6e0c1de110fe93d3d2
- 15:33 Changeset [cf3f481] by
- try first order Change-Id: I69943cbe00b202396f5af26eeaf5ac21771d0295
- 15:27 Changeset [490688b] by
- add truncate Change-Id: I725264b2d588e2e437bba2f4a3ca58934ed017ad
- 15:07 Changeset [63a3149] by
- remove vel vector from nowon Change-Id: …
- 15:05 Changeset [13c1241] by
- add info when k finished Change-Id: …
- 14:49 Changeset [a8486aa] by
- cluster Change-Id: I2d6b532dedaf610aed3ae9f3eaa26521398a823e
- 13:17 Changeset [b4f6c43] by
- update test Change-Id: I1bcb6a4c64a326014ca13f3b78bee045b03e8233
- 13:16 Changeset [8595606] by
- correct structFact impletmentation Change-Id: …
05/13/20:
- 21:29 Changeset [1cdd9d8] by
- debug Change-Id: If0e5e9a87955ef7feeaa6718bd7ec9ed909a3531
05/12/20:
- 21:53 Changeset [032bbfa] by
- hist is working Change-Id: Ie0ad55c12a9bd8512b2fb69e48edbea336d9166f
- 16:44 Changeset [d53ae1c] by
- Hist method is not working for structure factor ?? Change-Id: …
05/09/20:
- 16:11 Changeset [e9d1ba3] by
- tuple atom selection Change-Id: Id7a40ef6e6ab998d0edd016af02793f1895d5add
- 15:59 Changeset [191670d] by
- quantum and classic top level script Change-Id: …
- 15:58 Changeset [a4a6d74] by
- using pyfftw instead of np.fft. significantly boost performance …
- 15:57 Changeset [5d84808] by
- short term solution atomRepeat Change-Id: …
- 15:56 Changeset [e6eb4cf] by
- ScatLaw? using default unit Change-Id: …
05/08/20:
- 13:38 Changeset [cbe688a] by
- print species for trajectory analysis Change-Id: …
- 13:22 Changeset [1dc806e] by
- change default time window to 20ps Change-Id: …
- 13:16 Changeset [f878ae2] by
- update Change-Id: I9592c52e21c4ad6d18c628b2aaa9a79a97d95b8c
- 10:41 Changeset [93bc804] by
- modification for cluster Change-Id: …
- 10:23 Changeset [b3185a8] by
- delete repeated files Change-Id: I95deb91f98b61e36982cfaab6ca1edc4b3a707dc
- 10:22 Changeset [3da3b1e] by
- rearrange file Change-Id: Ib8f7028b5cdd0271eaee150b55461e0062ad399a
- 10:15 Changeset [c5a7b33] by
- move fft to the helper module Change-Id: …
05/07/20:
- 16:19 Changeset [085d02e] by
- scattering law Change-Id: Ib36a604002f9f9138b92a9ffb4cf9c48a26c0ab4
05/06/20:
- 12:25 Changeset [de2a0d1] by
- batch use the trajectory class Change-Id: …
- 12:24 Changeset [ec71f07] by
- Independent trajectory class Change-Id: …
- 10:21 Changeset [daa1044] by
- quantum correction Change-Id: I8173e49ab32cd7eae0092e07c4d46c7718dea480
05/05/20:
- 12:13 Changeset [7f412ab] by
- estimate box size and openmp for cosine mean Change-Id: …
- 12:11 Changeset [e98bdcb] by
- default pair number is none Change-Id: …
05/04/20:
- 15:41 Changeset [d76545c] by
- fqt analysis script Change-Id: I27235c9c2e377616037e417ad175a098b678e487
- 15:34 Changeset [a1abcf7] by
- use cosf instead of cos Change-Id: …
04/30/20:
- 16:19 Changeset [f57dc7d] by
- fix bug Change-Id: Ie23a7a95472d91630b8e7c0e03b53240d7576e48
- 16:01 Changeset [144cbe2] by
- fix bug zer time 0 Change-Id: I52ee3f0163467c226aaf8a22738bc3222bf8cc62
- 15:58 Changeset [4c506c2] by
- print nan warning Change-Id: I8bd0c9d45e071929bb8eeefa49c07c82f082c671
- 15:52 Changeset [1dd015a] by
- complete batch Change-Id: Ice86b6fcdd689a63a16e871ec0ca046a410c2523
- 14:00 Changeset [f2d61e1] by
- fix bug Change-Id: Id41cae440d357838fe63198274155fe050ca1f5d
- 10:02 Changeset [5946d71] by
- find tune histogram method Change-Id: …
- 09:56 Changeset [14ff980] by
- the most efficient Ftq method Change-Id: …
04/29/20:
- 23:25 Changeset [4678509] by
- new qtCorrelationHist method Change-Id: …
- 21:20 Changeset [6dbf326] by
- make fill_unguard faster Change-Id: …
- 12:41 Changeset [27b0343] by
- add timewindow parameter Change-Id: …
- 11:13 Changeset [f5c5412] by
- getting ready for production run Change-Id: …
04/28/20:
- 13:48 Changeset [c3b55de] by
- new batch Change-Id: Ic437e1c11f9e6a293edaa932dc4efa17a0d6b10f
- 09:34 Changeset [30e8055] by
- add missed gtr to output Change-Id: …
- 09:30 Changeset [634d034] by
- add gtr Change-Id: I76bc048410d4f5b7e6ed631ca07fc512bbbfe9a7
04/26/20:
- 11:23 Changeset [886ea99] by
- fix bug Change-Id: Ifd6fc33ddb6edbf2e944906b0df7be33f27214bd
- 11:12 Changeset [0f827c7] by
- openmp for qtCorrelation Change-Id: …
- 11:00 Changeset [c5fad25] by
- add naive gcd method Change-Id: I95e51e90b6b05b09c6ea04b14455ef018a9ef1ae
- 10:45 Changeset [0310d45] by
- add batch Change-Id: Idbfff38ff22cfbda7a89c9be91b8930ff620088b
- 09:56 Changeset [efbcbd3] by
- add vcc function Change-Id: I44fca6a1057c9f5ecce2566423fdf81c4f110f48
04/25/20:
- 18:23 Changeset [3a49281] by
- add fft function Change-Id: I66d93553ab21180da9805b504b41a2be0f800469
- 12:50 Changeset [6902f1a] by
- axis0fft function Change-Id: I3edd8fcf54731db3fd878f81a33d29a739b676a9
- 11:26 Changeset [174c0aa] by
- Sqw calculator is working Change-Id: …
04/24/20:
- 00:29 Changeset [1b1e176] by
- monitor print filling number Change-Id: …
- 00:23 Changeset [b2b2c7b] by
- python test Change-Id: I387ebe0173b3372f902561db52fda5e131535be9
- 00:23 Changeset [568ab61] by
- monitor bug Change-Id: I0e602cf90d4f01f17df30de06e05c4bdcabd2190
04/23/20:
- 23:00 Changeset [660a5d5] by
- test three numerical method, no improvement observed Change-Id: …
- 22:10 Changeset [d1db369] by
- add python trj class Change-Id: I80dec8efd2e8bf69242b57d4873c89c4eed51c90
- 13:54 Changeset [a5889b3] by
- add intermediate function Change-Id: …
04/22/20:
- 15:30 Changeset [5824c97] by
- move include vector Change-Id: I8359d64eedb356125a5bec2f803a58a004e71a79
- 15:27 Changeset [377a0dd] by
- add normalisePairCorrelationHist prototype Change-Id: …
- 15:12 Changeset [86b7f98] by
- generalise pair correlation function Change-Id: …
- 14:14 Changeset [b55d677] by
- change function name gtr to grt Change-Id: …
- 14:07 Changeset [b7a99a2] by
- normalise Gtr to unity Change-Id: …
- 08:55 Changeset [37f1494] by
- benckmared Gr function against liquidlib Change-Id: …
04/21/20:
- 10:58 Changeset [d57b412] by
- print openmp thread info for each function Change-Id: …
- 10:23 Changeset [2933265] by
- git add python modules Change-Id: …
- 10:23 Changeset [ebc22f99] by
- git add MD Change-Id: Ie15370ed2276a86fcdd523f6a55ed0ebc90c9f3d
- 10:22 Changeset [6a5b26b] by
- cmake default in release mode Change-Id: …
- 10:20 Changeset [1d52de3] by
- git modify hist Change-Id: Ie6fed3eb979bfdcc68485ea84db3a7cdf2f53cf4
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