Commit Graph

2694 Commits

Author SHA1 Message Date
c0daa9550a Reformatting 2024-05-15 16:47:44 +01:00
17e0e785ab Corrected typo 2024-05-15 16:45:52 +01:00
a7fe12cd7b Reformatting 2024-05-15 16:07:59 +01:00
0e9c3fb768 Updated test script 2024-05-15 15:26:58 +01:00
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
52ab29798a Merge branch 'lammps:develop' into cg-dna 2024-04-19 22:07:32 +01:00
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
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
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
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
3d55fc4ec2 Merge branch 'develop' into collected-small-changes 2024-02-26 17:14:18 -05:00
35db949e77 Merge pull request #4069 from vladgl/fix_wall_flow
New fix implementing flow boundary conditions
2024-02-26 12:46:20 -05:00
8501c3de6c Merge pull request #4087 from akohlmey/add-rebomos-pair-style
Add rebomos pair style with examples and unit test
2024-02-26 11:38:10 -05:00
b8c8b4d19b use -rdynamic for re-exporting symbols when using plugins 2024-02-25 21:11:31 -05:00
e7b0c8b3c5 synchronize LAMMPS C++ interface CMake modules 2024-02-24 17:29:25 -05:00
98b3d19c40 link with static liblammps.a when available to avoid dynamic linker error when loading plugins 2024-02-24 17:01:53 -05:00
04bccd0a9f whitespace 2024-02-23 19:08:46 -05:00
dd4cd240df Moving temp/heat keywords out of dump to compute prop/atom 2024-02-23 14:31:40 -07:00
22d0b202c4 update example logs for change in cutoff setting 2024-02-22 13:37:59 -05:00
d6d9a91126 add rebomos potential with examples and unit test 2024-02-22 09:13:21 -05:00
835b65b644 Merge branch 'develop' into general-triclinic 2024-02-21 14:53:32 -07:00
1edec590bb Logs for eta mix example 2024-02-19 15:01:51 +01:00
f19d9a9f4e ACE mliap examples 2024-02-14 16:18:56 -07:00
e5fbd15b9d ACE mliap examples and virial support 2024-02-14 15:06:01 -07:00
dd6df6edb2 Merge branch 'develop' into fix_wall_flow 2024-02-08 17:52:16 -05:00