Commit Graph

256 Commits

Author SHA1 Message Date
749e259294 Moved test script 2024-05-22 14:15:48 +01:00
00cb38e823 real unit and potential file examples (#16) 2024-05-20 15:08:06 +01:00
b31071e18f Removed exit status bug 2024-05-15 22:03:56 +01:00
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
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
01917cd117 add example for Ca-O with Pedone 2024-04-09 22:08:30 -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
01d412bdbf Merge branch 'develop' into general-triclinic 2024-03-08 21:32:01 -05:00
3f91ee142b Merge branch 'develop' into electrode 2024-03-04 09:31:07 -05:00
8e6ce1d0b9 Remove nonneut examples 2024-03-04 08:52:05 +01:00
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
9921338ee1 update log files for MGPT package 2024-02-07 03:57:12 -05:00
35215606e8 Merge remote-tracking branch 'lammps/develop' into merge-develop 2024-01-31 14:41:36 +01:00
8cf2705d68 Merge branch 'develop' into general-triclinic 2024-01-18 15:01:09 -05:00
14abc184f8 Merge pull request #4040 from alphataubio/cgdna
[CG-DNA examples/util] fixed indentations and ported python 2 code to python 3
2024-01-18 14:55:41 -05:00
a3682e1bd5 retain compatibility with python 2.x 2024-01-13 04:56:16 -05:00
5b05112aab fixed indentations and ported python 2 code to python 3 2024-01-12 18:19:50 -05:00
c60217123a Merge branch 'lammps:develop' into bond_react_fixes_aug23 2024-01-10 18:45:29 -05:00
c6d1cbef5a Merge branch 'develop' into general-triclinic 2024-01-04 21:10:50 -05:00
13b6d40062 tiny_epoxy example correction
not sure why this issue showed up in recent LAMMPS versions
2024-01-03 20:38:10 -05:00
d9ea10ca24 Merge branch 'lammps:develop' into bond_react_fixes_aug23 2024-01-03 14:59:26 -05:00
4ea40ed2fd Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes 2023-12-22 14:45:43 -05:00
de066bcde0 Merge remote-tracking branch 'lammps/develop' into electrode 2023-12-21 14:13:16 +01:00
aa221e2f2b add new potential file for aip/water/2dm 2023-12-21 10:28:53 +08:00
e98df7018b update the example files 2023-12-19 08:17:43 +08:00
e6a510ddc5 Merge branch 'lammps:develop' into bond_react_fixes_aug23 2023-12-17 17:02:18 -05:00
89c5ee7079 Merge pull request #3996 from lafourcadep/snann_slcsa
Compute sna/atom on fixed number of neighbors and compute slcsa/atom (Supervised Learning Crystal Structure Analysis tool)
2023-12-13 14:36:49 -05:00
0c4a1cb21d Merge pull request #4009 from ndtrung81/gpu-updates-Dec23
GPU package updates Dec 2023
2023-12-13 11:59:10 -05:00
754041ee36 minor fix 2023-12-13 11:57:03 -05:00
e1be6c09f7 merge with GHub version 2023-12-13 09:05:27 -07:00
665785f41e adjust 2d box bounds 2023-12-13 09:04:23 -07:00
29cf012061 re-use existing potential file, fix screen/log output, plug memory leaks 2023-12-12 23:28:09 -05:00
e7c330db9d Merge branch 'develop' into snann_slcsa 2023-12-12 22:30:20 -05:00
26d0671337 update compute slcsa example to better align with LAMMPS conventions and move to more appropriate folder 2023-12-12 22:30:15 -05:00
8eaaae1e99 recenter 2d boxes around 0.0 2023-12-06 08:31:41 -05:00
e53b3c76f5 Updated doc pages for the added pair styles, added a cmake preset for gpu-cuda, added "comm_modify vel yes" to in.mdpd 2023-12-05 15:32:57 -06:00
e5ae46a01a update compute pace example to follow usual conventions 2023-12-05 06:15:40 -05:00
7d8de8301f Merge branch 'develop' into compute-pace-update 2023-12-05 06:05:34 -05:00
82868cd583 Simplify Madelung examples with mixed eta 2023-12-04 13:59:07 +01:00