Commit Graph

317 Commits

Author SHA1 Message Date
58272bca00 move and update ctip example 2024-09-12 00:17:21 -04:00
6488fd2a48 reorganize example, potentials, logfiles 2024-09-10 21:14:52 -04:00
5bcfed5fce symlink potentials 2024-08-12 22:02:57 -04:00
76fbece9ee clarification 2024-08-09 09:27:02 -04:00
28dc58a389 add 2NN MEAM potential files for High-Entropy Alloys 2024-08-08 21:56:58 -04:00
01a85639f9 Merge branch 'develop' into kokkospod 2024-06-23 03:56:39 -04:00
734fdf4a46 rename CG-DNA potential files 2024-06-20 14:33:26 -04:00
9c8c04a7b4 Merge branch 'develop' into cg-dna 2024-06-20 02:44:29 -04:00
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
c2e4ad220f Update Ta example 2024-05-22 00:37:47 -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
f6c8bd1178 Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file 2024-04-15 10:51:39 -04:00
887ce4948a Removed old pot files 2024-04-02 13:16:38 -04:00
3734252ed8 Replaced the A_A.uf3 and A_A_A.uf3 with uf3 lammps pot files for Nb 2024-04-02 13:15:05 -04:00
a6e5c8b981 update more files and docs for .uf3 potential file extension
also remove redundant files
2024-03-28 17:32:07 -04:00
a720d0dc67 Added ml-uf3 potential files 2024-03-25 12:10:31 -04:00
2c9dfa3ea7 update MS-MEAM examples 2024-03-01 18:54:35 -05:00
d6d9a91126 add rebomos potential with examples and unit test 2024-02-22 09:13:21 -05:00
0515f07172 whitespace 2023-12-23 03:00:11 -05:00
d080a1c218 Merge branch 'aip-water-update' of github.com:oywg11/lammps into collected-small-fixes 2023-12-23 02:46:55 -05:00
f147df8b44 add full list of atom pairs 2023-12-23 08:29:15 +08:00
4ea40ed2fd Merge branch 'ilp-tmd-update' of github.com:oywg11/lammps into collected-small-fixes 2023-12-22 14:45:43 -05:00
aa221e2f2b add new potential file for aip/water/2dm 2023-12-21 10:28:53 +08:00
20183ac9cc update potential file for ilp/tmd 2023-12-18 16:56:24 +08:00
5543912a12 add missing potential file 2023-12-12 23:58:43 -05:00
14f8d99894 update ReaxFF force field info and remove references to reax and reax/c pair styles 2023-10-30 23:21:46 -04:00
2cea819e7f cosmetic 2023-06-18 07:24:42 -04:00
73693ca25b Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
2023-06-07 11:48:43 -04:00
a40b87b05c rename potential files 2023-06-03 22:46:33 +08:00
2a799d45a9 Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
2023-05-30 15:10:58 -04:00
2855f18d02 Delete C_Willman_PRB2022.quadratic.snapparam 2023-05-23 12:58:34 -04:00
c95dcd7582 Delete C_Willman_PRB2022.quadratic.snapcoeff 2023-05-23 12:58:19 -04:00
0510ce7372 Carbon SNAP potential and example added 2023-05-23 12:29:25 -04:00
3822e6ff0f add potential file that parameterized against with DMC reference data 2023-05-21 10:29:24 +08:00
af04ecc532 add potential file 2023-05-18 21:59:07 +08:00
bf32d219d8 fix typo 2023-04-20 08:50:48 -04:00
115c9ee3af Add files via upload 2023-03-21 23:14:18 -04:00
bd9ea586a7 Delete C_Willman_PRB2022.quadratic.snapcoeff 2023-03-21 23:13:49 -04:00
6fc17bfa17 Add files via upload
Coefficient and parameter files for carbon SNAP potential as described in Phys. Rev. B 106, L180101  (2022)
2023-03-21 22:50:17 -04:00
d88a4a768d Style changes 2023-01-25 14:52:02 -07:00
56cb967991 enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
2023-01-05 22:43:53 -05:00
91325d49c5 update examples and log files for pair style meam/spline 2022-12-18 11:32:37 -05:00
1cd7011b66 fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
2022-12-17 23:02:07 -05:00
7ec27b4c09 update logs and unit test 2022-12-01 23:18:41 -05:00
e79ae87957 Stabilize the linear solve and update Ta examples 2022-12-01 22:38:09 -05:00
82375f75e4 Update reference log files 2022-12-01 15:53:26 -05:00
2738f18889 Add optional precision to round the coefficients to ensure consistency across platforms 2022-12-01 13:53:42 -05:00
a346d7c6ca truncate coefficient output to 8 digits precision that are reproducible 2022-12-01 01:12:26 -05:00
bf07ccba77 Update documentation 2022-12-01 00:11:21 -05:00