Commit Graph

294 Commits

Author SHA1 Message Date
2ad8119282 do not try to install plumed patches 2024-06-27 21:24:12 -04:00
1f7fb7b6f5 correct path (again) 2024-06-27 20:57:35 -04:00
e75e63c218 also package the plumed.exe executable with the plugin 2024-06-27 20:08:15 -04:00
5014e408c0 use correct path to (downloaded) plumed source tree 2024-06-27 20:07:52 -04:00
0e706d4dcc add support for building the PLUMED package as plugin 2024-06-27 18:14:56 -04:00
6ef8472481 Merge commit 'refs/pull/4168/head' of github.com:lammps/lammps into kokkospod 2024-06-24 23:52:39 -04:00
e195f1759f Remove unused parameters, change command name, and update documentation and examples.. 2024-06-24 22:32:35 -04:00
01a85639f9 Merge branch 'develop' into kokkospod 2024-06-23 03:56:39 -04:00
8ce284f125 Merge pull request #4145 from jrgissing/improve_type_label_support
Improve type label support
2024-06-20 16:30:22 -04:00
734fdf4a46 rename CG-DNA potential files 2024-06-20 14:33:26 -04:00
2dc7de417a Merge branch 'develop' into improve_type_label_support 2024-06-20 08:56:02 -04:00
9c8c04a7b4 Merge branch 'develop' into cg-dna 2024-06-20 02:44:29 -04:00
629a9cbe3d Merge pull request #4188 from Eddy-Barraud/dpd_charged
add pair styles dpd/coul/slater/long and dpd/coul/slater/long/gpu
2024-06-19 13:50:46 -04:00
4e0bf6137d Merge pull request #4110 from uf3/ml-uf3
Implementation of pair_style uf3 and uf3/kk
2024-06-19 11:43:32 -04:00
6ada6b7bf2 update example for dpd/coul/slater/long 2024-06-19 11:00:21 -04:00
a4ac48addf add example file and author contrib 2024-06-14 10:13:48 +02:00
11ef510a93 Merge branch 'lammps:develop' into improve_type_label_support 2024-06-13 19:26:42 -04:00
03251e823f add terminal newline 2024-06-13 15:20:12 -04:00
fb23df7bf7 example input file 2024-06-13 17:35:45 +02:00
610172b9dc Merge branch 'lammps:develop' into cg-dna 2024-06-12 17:38:20 +01:00
8a94faee58 Updated i-pi example 2024-06-04 23:48:17 +02:00
09a57c01da Corrected email address 2024-05-28 11:02:57 +01:00
2fbfa623cd fix fdotr and update the force-styles unittest 2024-05-22 23:56:16 -04:00
86abf4f680 Fix input file bug and update examples 2024-05-22 21:25:31 -04:00
938d117890 Updated tests to contain full stdout 2024-05-22 15:53:09 +01:00
749e259294 Moved test script 2024-05-22 14:15:48 +01:00
c2e4ad220f Update Ta example 2024-05-22 00:37:47 -04:00
ac561095b1 Change int* to tagint* 2024-05-21 21:51:26 -04:00
d42b8ebb6c make use of new dump_modify in examples 2024-05-21 19:40:28 -04:00
4104e73bcd Delete InP training data 2024-05-21 09:45:29 -04:00
44ef81e900 documentation and examples 2024-05-21 09:39:36 -04:00
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
1f52d1769d update ML-UF3 example 2024-05-13 20:29:20 -04:00
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
42a4e63061 Merge branch 'lammps:develop' into ml-uf3 2024-04-17 16:45:33 -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
01b1d047a2 Merge branch 'lammps:develop' into ml-uf3 2024-04-13 18:56:07 -04:00
01917cd117 add example for Ca-O with Pedone 2024-04-09 22:08:30 -04:00
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