jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
16,194 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

16194 Commits

Author SHA1 Message Date
cdt1802 fe1f7f9a9c restored Makefile.g++_openmpi to default 2020-01-13 13:00:31 +00:00
cdt1802 601658fa50 removed unnecessary headers and converted ints for tag and mol to tagint 2020-01-13 12:56:30 +00:00
cdt1802 869e2f0916 added support for all unit styles except lj 2020-01-11 16:32:00 +00:00
cdt1802 c06ba2b295 moved matrix functions into separate MathExtra namespace in pair_mesocnt.h 2020-01-09 09:28:35 +00:00
cdt1802 a9a033de6f adjusted formatting 2020-01-08 15:39:55 +00:00
cdt1802 4599ffd4d5 removed numerical integration, cleaned up file 2020-01-08 13:28:00 +00:00
cdt1802 a219e442f4 swapped newton off to newton on - now working in parallel 2020-01-08 10:31:00 +00:00
cdt1802 abb1b6bab4 added full p1,p2 swap for CNT end at end of chain 2020-01-06 13:20:41 +00:00
cdt1802 949337abff numerical differentiation for r1,r2, fixed bug in end indices and added p1,p2 swap for r1,r2 forces 2020-01-06 11:33:58 +00:00
cdt1802 a145e5cd3c fixed bug in forces acting on chain 2020-01-04 17:47:38 +00:00
cdt1802 c28a9704e2 changed output format for time averaged values 2019-12-30 16:25:30 +00:00
cdt1802 9239688b8f added correct force expressions for approximate chain 2019-12-30 16:24:39 +00:00
cdt1802 ed1d633060 added harmonic bond and angle to commit 2019-12-23 14:50:14 +00:00
cdt1802 309936027b added harmonic bond and angle to commit 2019-12-23 14:49:44 +00:00
cdt1802 e34234d07b fixed bug with empty neighbor lists 2019-12-23 12:08:58 +00:00
cdt1802 200b539d09 added forces on CNT chain 2019-12-22 09:55:40 +00:00
cdt1802 5268ceaf08 initial commit 2019-12-21 12:36:20 +00:00
cdt1802 3631a50b83 cleaned up indents 2019-12-20 11:24:44 +00:00
phankl 1172f7bd96
Delete pair_mesocnt_old.h 
deleted old implementation files
 2019-12-03 13:25:31 +00:00
phankl 6da8a4ca1e
Delete pair_mesocnt_old.cpp 2019-12-03 13:25:07 +00:00
cdt1802 93eb518f5d made local neighbor list, updated when regular list is updated leading to speed-up 2019-12-02 16:54:35 +00:00
cdt1802 f801fbaca1 outsourced parts of compute into separate functions 2019-12-02 12:45:32 +00:00
cdt1802 0e3c816d41 removed numerical differentiation 2019-12-02 09:59:50 +00:00
cdt1802 dae321f83a fixed smooth cutoff, added numerical differentiation as comparison 2019-11-25 14:54:40 +00:00
cdt1802 32514eceaf integrated energies into force functions 2019-11-22 18:31:42 +00:00
cdt1802 0df520a0c9 finished all functions, still buggy 2019-11-22 17:15:56 +00:00
cdt1802 0f809c639a added force functions 2019-11-22 12:17:06 +00:00
Philipp Kloza 4ed8e38b5a added parallel case to finf 2019-11-21 15:41:51 +00:00
Philipp Kloza b4b1e10998 added usemi, graphs from paper reproducable (in code) 2019-11-21 15:06:54 +00:00
cdt1802 5cec83031f minor bugfixes in read_file, now with correct spline starting values 2019-11-21 14:02:16 +00:00
Philipp Kloza 45c4165811 minor bugfixes to coefficients, debug statements included 2019-11-20 20:35:23 +00:00
cdt1802 5b0403ced5 added geometry functions 2019-11-20 16:04:48 +00:00
cdt1802 24b7c13a42 fixed splines, spline testing included 2019-11-20 11:31:52 +00:00
Philipp Kloza 379b936149 minor bug fix in file_read 2019-11-19 20:09:34 +00:00
cdt1802 7468497673 added splines 2019-11-19 16:59:49 +00:00
cdt1802 b0c872cd51 started refactoring mesocnt code 2019-11-13 16:48:21 +00:00
Philipp Kloza 16b01af95a minor changes, removed index swapping 2019-10-04 20:06:30 +01:00
Philipp Kloza 2a7861528b removed overcomplicated chain rule terms, added comments 2019-09-30 16:13:43 +01:00
Philipp Kloza 7b039f3a97 added re-labelling of nodes and debug output 2019-09-30 09:38:57 +01:00
Philipp Kloza a5fbb6af17 fixed boundary case in old interpolation 2019-07-22 21:10:49 +01:00
Philipp Kloza da3cf890e1 fixed bug in file reading 2019-07-22 21:06:14 +01:00
Philipp Kloza d8ffbbaf4d cleaned up files, reverted uSemi to regular bicubic interpolation 2019-07-22 20:54:13 +01:00
Philipp Kloza d530f9dedc experimenting with splines, added proper chain rule derivatives 2019-07-20 19:14:14 +01:00
Philipp Kloza 8274266b8b fixed out by one error for end of chain 2019-06-18 17:46:36 +01:00
Philipp Kloza 117fef7d3c fixed geometry, put sort into separate function 2019-06-17 18:06:54 +01:00
Philipp Kloza 3410989ff1 working + clean version 2019-06-17 10:26:27 +01:00
Philipp Kloza 141df0d3a0 fixed splines, cleaned debug, optimised memory 2019-06-12 20:17:33 +01:00
Philipp Kloza e1fbe4db64 updated makefile 2019-06-05 12:05:44 +01:00
Philipp Kloza 875df7b851 added mesocnt to stable 2019-06-05 12:05:08 +01:00
Axel Kohlmeyer ad1b1897d8
Merge pull request #1253 from akohlmey/final-cosmetic-changes 
Final cosmetic changes for stable release, update version.
 2018-12-11 12:39:04 -05:00