lammps:1be9364a895ceb67cbc352ad114fc4924d02c563 commits - 南方科技大学https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/1be9364a895ceb67cbc352ad114fc4924d02c5632019-12-17T21:55:38+01:00https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1be9364a895ceb67cbc352ad114fc4924d02c563MEAM/C: document new reference structures2019-12-17T21:55:38+01:00Sebastian Hüttersebastian.huetter@ovgu.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/81fb0d613f97084f4d60751795204fe266c516d7* This commit includes the addition of new reference structures such as2019-12-03T19:36:35+01:00Sungkwang Munmunsungkwang@gmail.comch4: methane-like structure only for binary system.
dia3: diamond structure with primary 1NN and secondary 3NN inteation
tri: H2O-like structure that has an angle
zig: zigzag structure with a uniform angle
lin: linear structure (180 degree angle)
** tri, zig, and lin reference structures require angle information (in degree)
such as the following.
theta = 109.5https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ce05ed4cca9f02250ea75c36f1c3465a9c612566MEAM/C: infer z parameter from lattice structure, eliminates possible user mi...2019-12-03T18:06:34+01:00Sebastian Hüttersebastian.huetter@ovgu.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7e14dda789c071b27a26546beff3fb0bfc313cd5MEAM/C: warn if z given and expected by lattice do not agree2019-12-03T18:06:29+01:00Sebastian Hüttersebastian.huetter@ovgu.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2c65659421f935b4cceb874cc938241d87822b50MEAM/C: implement scaling factor for reversible scaling calculations2019-12-03T18:06:29+01:00Sebastian Hüttersebastian.huetter@ovgu.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/204529bcafcf76326edd2e25196b2cdfa9673ff4MEAM/C: remove unused vars, refactoring for extensibility2019-12-03T18:06:29+01:00Sebastian Hüttersebastian.huetter@ovgu.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cd6d2c55d171e619b163f0d77fe3e919842daf52MEAM/C: helper function for x=12019-12-03T18:06:29+01:00Sebastian Hüttersebastian.huetter@ovgu.dehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1d928409185d760a289e5f39ee89c382bc2958f0Merge pull request #1792 from akohlmey/library-define-fix2019-12-02T08:48:34-07:00Richard Bergerrichard.berger@temple.edu
Improve handling of LAMMPS integer size defines in library.hhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2f4adfc0c8ee7139ad56469adc5734e07d849474Merge pull request #1786 from rbberger/doc_command_tables2019-12-02T08:07:22-07:00Richard Bergerrichard.berger@temple.edu
Add Sphinx extension to generate tables from listshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dfcb4edca7dec9d71ab6fd71851c0ba64fc7518dFix trailing whitespace2019-12-01T15:42:46-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/73a4c58ba1c9efc0bd109329be67c04ce5dadfaaMerge branch 'master' into doc_command_tables2019-12-01T15:40:52-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3ce020eab2280d7ceff386a20d226feee7421c5bMerge pull request #1779 from athomps/compute-snap2019-12-01T12:52:22-07:00Richard Bergerrichard.berger@temple.edu
Compute snaphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/acf02bb1a35608080bcb3072d6cb3d0f7cbe2370Revert split of Commands_bond.rst as requested by @sjplimp2019-12-01T14:50:29-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3611a75ce07d2752c13ac2f9579d3819a9513b00Merge pull request #1771 from julient31/zeeman-rework2019-12-01T09:10:25-07:00Richard Bergerrichard.berger@temple.edu
Adding test examples for the SPIN package and correcting some bugshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99a6678955df65cf531f4f33828df5c97d69d26dMerge pull request #1787 from akohlmey/collected-small-changes2019-12-01T08:14:41-07:00Richard Bergerrichard.berger@temple.edu
Collected small changeshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c5fc920881d14562273909eda9d5bf29861dbaa4Merge pull request #1784 from LucienPan0903/master2019-12-01T08:11:58-07:00Richard Bergerrichard.berger@temple.edu
Patch of class2 dihedral in OMP and Kokkoshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/914070070154a6c80bec9d2b69fc22fb08924846rather than abort with an error, assume -DLAMMPS_SMALLBIG if no define is set2019-11-29T10:37:30-05:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c29c2827a062fe9d3bc6dacdfe5e783149c5057check if one of the required defines is set and correct dependent API check2019-11-29T10:16:22-05:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a5be6e5c5576ae1aafbc538b7c04be6c4888d85cMerge pull request #1789 from evoyiatzis/patch-22019-11-27T14:11:46-07:00Richard Bergerrichard.berger@temple.edu
Patch 2https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c93b6ad6f808996794d286562ff48feb7f2af0aUpdate docs: compute_spin, fix_precession_spin, pair_spin_exchange, pair_spin...2019-11-27T15:17:11-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e3da3cadad32cb0b562a90286ad4eb1632a62e18Remove magic numbers and additional data types in extract_global2019-11-27T10:51:09-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b49957c1919c2ec9da061c5f237800f323080bbbFix memory leak2019-11-27T10:50:41-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1f83c7d03743afeee105725eca96173f482c4b0dCommit JT 1127192019-11-27T06:26:34-07:00julient31julien.tranchida1@gmail.com- correcting 'neighbours' in doc
- modifying README is src/SPINhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/60d5244526d31896a80c6444c437eac9cb2f3a9dRemove the const of costh12, costh13 costh23 in KOKKOS class dihedral2019-11-26T18:05:06-05:00lucienPanlucien.pan0927@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d806ee5d7ea9a4e6ff9f1ddeb262b5a0c7e03aadFixes misleading indentation2019-11-26T17:25:51-05:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3aed4eb74c1b17bfae7595c22e37e4067db878d1Update Howto_pylammps.rst2019-11-26T21:52:31+01:00Evangelos Voyiatzisevoyiatzis@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3bd3c7a19641e7c729914734a4dffd26f5275aecremove compute head/flux txt style docs as it is out of sync with the rst ver...2019-11-26T14:48:08-05:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3b6a42dc79b7a189559ca65f7e9bbdb082217e79clarify the impact of the lack of potential energy in pair style agni2019-11-26T14:46:32-05:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a171efa1496c470f83475c30b3d8af331997777aResolve merge conflict by merging in master and recreating Commands_compute.rst2019-11-26T08:20:42-05:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2e4f514d40c59ec141404521bfc36b2d7c05014bFixed some minor errors and omissions2019-11-25T14:32:37-07:00Aidan P. Thompsonathomps@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f98a0025d6940cafe02d026d0ed66af7f158046cMerge branch 'compute-snap' of https://github.com/athomps/lammps into compute...2019-11-25T14:00:53-07:00Aidan P. Thompsonathomps@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4c13001a6f48f9d5acf76757dbe0fe942d0b9652Add extension errors that stop the build2019-11-24T19:49:59-07:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7d289063b414e11a7c1b50de77d41351d95c0b8eUpdate src/Command*.rst files2019-11-24T19:23:16-07:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2c33b5589df13ad6f6bf20413e009c72a197c97dRemove txt/Commands*.txt2019-11-24T18:12:24-07:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/65381d7a690d5c82c72eb9de575afea252f2f189Add new table_from_list extension2019-11-24T18:11:35-07:00Richard Bergerrichard.berger@temple.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8bca0b13f182e1c440df5838bf83185a2862201cCommit2 JT 1122192019-11-22T16:29:37-07:00julient31julien.tranchida1@gmail.com- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid)
- rerunning all examples with corrections of former commithttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/89bb2ef83fd8e22fc534fe0a7b6e71dc2e4e0484Commit JT 1122192019-11-22T12:07:05-07:00julient31julien.tranchida1@gmail.com- improved figure in precession/spin documentation
- corrected other pair/spin interactionshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b606e953648442b3b2eff731a3e8bf887cd9cc76Merge branch 'master' of github.com:LucienPan0903/lammps2019-11-21T18:08:20-05:00lucienPanlucien.pan0927@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/54f998bde53e67a7ea263b04bae65275399b26b5Patch of Dihedral class2 KOKKOS2019-11-21T18:07:17-05:00lucienPanlucien.pan0927@gmail.com
Since the costh12, costh13, costh23 and c0 are declared as const,
a hack using const_cast is used to work around this.https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0085aaabd292270f8f254f0a61c65728b5440cefPatch of Dihedral class2 KOKKOS2019-11-21T18:00:18-05:00lucienPanlucien.pan0927@gmail.com
Since the costh12 costh13 costh13 and costh0 are declared as const,
a hack using const_cast is used to work around this.