Commit Graph

2825 Commits

Author SHA1 Message Date
9e755cd0af Merge branch 'lammps:develop' into ml-uf3 2024-05-13 15:10:58 -04:00
74f29ba2f3 update example 2024-05-13 14:07:24 -04:00
d0f8d9eeb1 Merge branch 'develop' into dhairyaiitb/develop 2024-05-13 13:47:21 -04:00
3028b6f34c clean up of docs and code 2024-05-06 19:16:06 -06:00
a4449fb6ff modified doc page, added examples 2024-05-06 16:44:45 -06:00
3d4bb44911 Minor rearrangements to CoR, fix bug in granular single 2024-05-06 16:39:29 -06:00
775a73b67c cgDNA 'real' units and potential file reading for non-modifiable potential parameters (#15)
* oxDNA potential file reading and real units

This allows for pair and bond coefficients to be read from an appropriately formatted potential file, and also allows for the use of 'real' units within oxDNA1. The correct backend coefficients for pair and bonded interactions are set when the atom vector is initialised through the "ConstantsOxdna" class, based on the units specified within the input file.

* Extract seqav/seqdep and temp from potential files

Also includes miscellaneous string consistency changes and removes unnecessary parameter from reader.next_line instances.

* oxDNA2 potential file reading and real units

This extends previous changes to oxDNA2 specific potentials, being FENE, excluded volume, coaxial stacking and Debye-Hückel. Units now default to LJ values rather than 0.

* oxDNA potential files

* LJ <-> real units conversion tool

Converts standard oxDNA data and input file to real units, with inverse flag available for real -> LJ.

* oxRNA2 potential file reading and real units

For RNA, d_cs_x is treated as d_cs within ConstantsOxdna in order to reduce code duplication and complexity.

* Reparameterise real units

* Generalise PotentialFileReader logs

* Extract stk xi and kappa from potential files

This allows users to edit these values from the input script, as is documented, rather than them being within the potential files.

* Real unit and potential file documentation

This adds examples for real unit parameters and specific potential file documentation for each bond and pair style.
2024-05-03 15:00:29 +01:00
ca675b557f Minor edits for python2/3 support, improved comments 2024-05-03 11:23:42 +01:00
a4892da145 Merge branch 'upstream' into regression-tests 2024-05-01 11:18:51 +05:45
25a9bf1ff6 Merge branch 'develop' into jake_replicate 2024-04-22 16:10:42 -06:00
52ab29798a Merge branch 'lammps:develop' into cg-dna 2024-04-19 22:07:32 +01:00
42a4e63061 Merge branch 'lammps:develop' into ml-uf3 2024-04-17 16:45:33 -04:00
94a95b56e6 Merge remote-tracking branch 'github/develop' into collected-small-changes 2024-04-16 22:42:48 -04:00
329d546eea Merge pull request #4078 from jmgoff/pace-mliap
Update ML-IAP for ACE support
2024-04-16 22:42:17 -04:00
27266e72c4 Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
2024-04-16 21:04:59 -04:00
a9b9f7f2c7 correct fix ttm/mod example input 2024-04-15 01:45:05 -04:00
01b1d047a2 Merge branch 'lammps:develop' into ml-uf3 2024-04-13 18:56:07 -04:00
7a80a74791 Merge branch 'develop' into jake_replicate 2024-04-10 11:32:43 -06:00
01917cd117 add example for Ca-O with Pedone 2024-04-09 22:08:30 -04:00
81ce8ecdd0 tweak README 2024-04-08 17:30:18 -06:00
e6f4c49b70 add simple general triclinic example files 2024-04-08 17:29:23 -06:00
f1c2a22e2d more tweaks 2024-04-08 16:25:17 -06:00
d615d8053b support for general tri edge vectors in thermo output 2024-04-05 14:31:53 -06:00
905ceb98f1 merge in current develop 2024-04-05 09:36:29 -06:00
0344b6af70 updated the associated example file 2024-04-05 10:14:07 -05:00
dc1bc8a8cf Merge branch 'lammps:develop' into cg-dna 2024-04-05 11:40:16 +01:00
65cdc76c99 final changes for 2d rigid bodies with jacobi 2024-04-04 13:07:35 -06:00
1fff0a33fc drop log messages 2024-03-28 23:38:03 -04:00
34f88843fa update example logs 2024-03-28 21:50:30 -04:00
fca23dac72 some style cleanup and simplified pair_style and pair_coeff input 2024-03-27 07:29:31 -04:00
713b308a99 update ML-UF3 examples 2024-03-27 07:25:36 -04:00
7323364d1d move examples 2024-03-27 06:35:19 -04:00
dc0b0d8be8 Added example potential files for W 2024-03-26 13:18:26 -04:00
3a34b3eeaf Added uf3 examples to the examples directory 2024-03-26 12:35:30 -04:00
a3e4788221 Minor edits 2024-03-20 16:23:17 +00:00
add5fc07fd Changed user permissions 2024-03-20 16:23:17 +00:00
c5fc65433a Updated and added utility scripts 2024-03-20 16:23:17 +00:00
e8606a51da Changed permissions to non-executable 2024-03-20 16:23:17 +00:00
7fa0e7b730 Added script for 2-particle visualisation 2024-03-20 16:23:17 +00:00
af5c8bcd22 Merge branch 'develop' into pace-mliap
# Conflicts:
#	src/ML-IAP/compute_mliap.cpp
2024-03-12 09:05:46 -04:00
b23c586236 mliap ace docs and example logs 2024-03-11 13:34:29 -06:00
01d412bdbf Merge branch 'develop' into general-triclinic 2024-03-08 21:32:01 -05:00
c6f90b2ae3 Merge branch 'develop' into collected-small-fixes 2024-03-05 18:27:20 -05:00
3f91ee142b Merge branch 'develop' into electrode 2024-03-04 09:31:07 -05:00
6a1f1f7dbc add missing symlink 2024-03-04 09:25:07 -05:00
8e6ce1d0b9 Remove nonneut examples 2024-03-04 08:52:05 +01:00
2809428fe2 make computes rdf and adf error out multi cutoff neighbor lists if needed 2024-03-03 12:27:39 -05:00
2c9dfa3ea7 update MS-MEAM examples 2024-03-01 18:54:35 -05:00
0096c06def Merge branch 'develop' into collected-small-changes 2024-02-26 20:02:29 -05:00
4d89741d8c Merge pull request #4091 from jtclemm/BPM
Small fixes to GRANULAR/BPM packages
2024-02-26 20:01:57 -05:00