lammps:f18cb83defc85f860f0f03ae33f866250364e833 commits - 南方科技大学https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/f18cb83defc85f860f0f03ae33f866250364e8332019-11-14T01:07:30+09:00https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f18cb83defc85f860f0f03ae33f866250364e833fix spelling: dihedras -> dihedrals2019-11-14T01:07:30+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/28269c4a2185e01bb1597f5aabba84730b4fc87achange wording to be more in line with LAMMPS terminology and current state o...2019-11-13T22:19:34+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/85e96bf31c63637b61aa9d5c74812ae25ced8217fix broken italization2019-11-13T22:02:10+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e44c394680bdb7be16379e463e7db4aea0c4e89apairwise -> two-body for clarity in appropriate comments2019-11-13T19:48:52+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b80e5d3d11eb1840fe98db66e0654efdb5297118fix spelling: forth -> fourth2019-11-13T18:45:49+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5c6647992c0301ed455ef2faf86607f6de8fdc3prevent pair hybrid from needlessly allocating vatom when only cvatom is needed2019-11-13T18:42:34+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b94126f67a9032671c533927de540e35d7f01bdchange flag name in pair.h: cntratmstressflag -> centroidstressflag2019-11-13T18:37:48+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2d75e6b167892d64d68f3d638c19957b88c83c2eAdd author name to false positives for citation "Boone, Babaei, Wilmer, J Che...2019-11-12T23:37:14+09:00Donatas Surblysdonatas@tohoku.ac.jpAdd author name to false positives for citation "Boone, Babaei, Wilmer, J Chem Theory Comput, 15, 5579–5587 (2019)."
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b6930cbc8d4265e6dd460af2ee6b4e789c0d308dAdd author names to false positives for citation "Surblys, Matsubara,...2019-11-12T23:34:03+09:00Donatas Surblysdonatas@tohoku.ac.jpAdd author names to false positives for citation "Surblys, Matsubara, Kikugawa, Ohara, Phys Rev E, 99, 051301(R) (2019)."
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b65a3e94a796bd82b0393c007e98bd120d747f05update compute heat/flux documentation2019-11-12T22:43:52+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5ba7686939064aa32f24f0f42757a124a16e95b3add documentation about centroid/stress/atom compute2019-11-12T01:40:59+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7db3d7b5c07a984cbc038c643710ed10ef32ad6bsetting cntatmstressflag = 1 for true pariwise styles2019-11-12T00:02:50+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0a64dff132fa173f085d4498c6cdbae6c7d5a947add initial support to centroid virial in USER-OMP pair styles2019-11-11T23:27:10+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7937bec396d478ef52955dd1a8abd800c8422abaadd pair style compatibility check to compute centroid/stress/atom2019-11-11T22:45:59+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a782245179b192d465ec92fe20b8642130c1eaaesupport for par-atom centroid virial in pair hybrid2019-11-11T19:39:01+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/61a286a0da789bbe08338e12576450357fb150dfcompute centroid/atom/stress will use cvatom from pair styles when available2019-11-11T19:16:21+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3258a149237ec71dafd2d12e8aeafd3a759bd6d9initial support for par-atom centroid virial in pair styles2019-11-11T18:46:59+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e47090d9314dd858d4ad1989e4e8b298f81197c8add suport for centroid virial to hybrid angle/dihedral/improper styles2019-10-11T18:10:06+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e49aab521e87d1b905ff6e175190e9c202ced79update missed pair styles for modified ev_setup_thr2019-10-08T19:47:15+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f4a07cf24ec35575119417a61bb2f85876fce861update USER-OMP to compute per-atom virial for pairs when vflag=82019-10-08T16:11:58+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9301fc6b9d0565c8dae21fc75bcd38cde22a9e70update compute heat/flux to work with compute centroid/stress/atom2019-10-08T12:05:49+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4e531024997d6a96387ffbe41dcd51f688457000add compute centroid/stress/atom2019-10-08T16:06:13+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7bd296919ec5f0583d07be129703b30295ab438eupdate USER-OMP to compute per-atom centroid virial for impropers when vflag=82019-10-08T14:55:26+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a368f4ee291eaa2d8153eaacbcf3d57ca9c6c76fupdate USER-OMP to compute per-atom centroid virial for dihedrals when vflag=82019-10-08T14:55:20+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cbeba2fa25152b01ed1bcdc765ada986eda4593fadd a comment to bond.cpp about per-atom virial and per-atom centroid virial ...2019-10-08T15:41:13+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/20b44f2427431f9cb33911f6a0cc90d20e26f878update USER-OMP to compute per-atom centroid virial for angles when vflag=82019-10-08T14:06:54+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d401d0759594dad890ef27319a9fae3ee6836a51v_tally9 helper function for adding arrays with 9 elements2019-10-04T19:39:23+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ad6e5a82b0265c041d42f4db7bfd28ee1c105ef4update USER-OMP to compute per-atom centroid virial for bonds when vflag=82019-10-08T16:08:04+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d2281503ca31b8fe43c8fb3cec5baea0606a0170add centroid virial argument (cvatom) to ThrOMP::ev_setup_thr, and modify all...2019-10-04T19:14:05+09:00Donatas Surblysdonatas@tohoku.ac.jpadd centroid virial argument (cvatom) to ThrOMP::ev_setup_thr, and modify all related styles to pass a NULL pointer to pass compilation
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/25b6de2001b317e50dcd5b109add285ac4670fe9update improper.h and improper.cpp to compute per-atom centroid virial accord...2019-10-04T18:33:26+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8a307ed12ea86b851aeb6575234f104bf5737e3eupdate dihedral.h and dihedral.cpp to compute per-atom centroid virial accord...2019-10-04T18:27:04+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/239edc34426bd088a1b7f76879bc99fa78abbcdaupdate angle.h and angle.cpp to compute per-atom centroid virial according to...2019-10-04T18:05:25+09:00Donatas Surblysdonatas@tohoku.ac.jphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0067a5b0fe90f9e9b8f25c6f8b9f988e070716feadd support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and...2019-10-04T17:34:15+09:00Donatas Surblysdonatas@tohoku.ac.jpadd support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de7a8c6559e9c1df303986eb5538b9398b3bc15cMerge pull request #1768 from ellio167/doc-conda2019-11-11T17:11:22-05:00Axel Kohlmeyerakohlmey@gmail.com
Add Install_conda dochttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5289417e9caf57a710b764bebb77231962cfed72Merge pull request #1739 from evoyiatzis/shape_chunk2019-11-11T17:10:52-05:00Axel Kohlmeyerakohlmey@gmail.com
Computing the eigenvalues of the gyration tensor and shape parameters…https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/06fdaa04b32fea8c5ffbf29f0a33d82da5f55dd5Merge pull request #2 from rbberger/shape_chunk2019-11-11T21:46:44+01:00Evangelos Voyiatzisevoyiatzis@gmail.com
Fix documentationhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0018a88f459463bb5dcd1fb10f9b7444c30817bfOnly keep RST version of compute_gyration_shape_chunk2019-11-11T15:32:48-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/22a033f5d414bb9c993fa02f9c78acfb08625d9cMove compute_gyration_shape_chunk.txt into txt/ folder2019-11-11T15:32:09-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/16f67ee56a863601fdb750a7179c5a5bcaa95218Add new words to false-positives.txt2019-11-11T15:26:48-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9e2129b676330194125ac734400cf3a626729b37Merge pull request #1767 from LucienPan0903/p_class22019-11-11T10:44:37-05:00Axel Kohlmeyerakohlmey@gmail.com
Patch of class2 dihedral