Commit Graph

18 Commits

Author SHA1 Message Date
0f691de031 include file cleanup in some more packages 2019-07-10 01:18:34 -04:00
06a57dd659 use ev_unset for all pair styles 2019-03-13 17:49:16 +01:00
92a4dc25b1 Fix unused params in packages (#1076) 2018-08-24 10:42:08 -06:00
e4071d7f46 replace C-style include files with their C++ equivalents 2018-04-27 18:00:24 -04:00
bf4f0817d4 fix memory leaks in pair_tabl_rx_kokkos 2017-03-31 15:57:00 -06:00
3ae77e718a Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos 2017-03-01 09:45:50 -05:00
7a593c2fc8 USER-DPD: correct off-by-one errors in PairTableRX::coeff() 2017-02-28 14:25:03 -05:00
d8ddef37ed put enum back in .cpp file
see lammps/lammps#325
2017-01-05 20:56:37 -07:00
318ab9a185 trying PairTableRX : public PairTable
saves a lot of duplicate code
2017-01-05 20:53:45 -07:00
cc1b55e031 Merging USER-DPD updates 2016-12-23 12:36:05 -07:00
3faa57a413 USER-DPD: Several updates to *_rx files:
1) Added MY_EPSILON to handle machine precision checks
2) Removed error checks for DPD-RX; enabled use with DPD-E simulations
3) Expanded the EOS functional form to allow corrections
   in the thermo file or on the command line
4) Updated naming convention from fraction to mixWtSite*
5) Changed the name of getParams() method to getMixingWeights()
6) getMixingWeights() now handles fractional and molecular weighting
7) Added optional argument (fractional or molecular) to pair_style command
8) Added argument to specify the exp6 parameter scaling method
   NOTE: Requires additional arguments in the pair coefficients,
   thus command line areguments are NOT backward-compatible.
2016-12-22 17:15:09 -05:00
c0d6cbbdd3 Updates to Kokkos files 2016-12-15 11:18:50 -07:00
35753b8f08 add error location propagation to force->bounds() and force->boundsbig() 2016-10-26 15:53:02 -04:00
adc98e07df whitespace cleanup in USER-DPD 2016-10-11 23:58:36 -04:00
f9f955d5b5 update include statement format 2016-10-05 22:34:44 -04:00
ab2fe0113e git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15223 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-28 13:20:05 +00:00
d55f968432 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-17 23:48:15 +00:00
9fbe666677 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15119 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-06-07 15:20:33 +00:00