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1a04eabb5e
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merge in current develop
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2022-03-11 10:01:25 -07:00 |
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8ba4e7e897
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tweaks to src files, added examples dir
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2022-03-11 09:33:34 -07:00 |
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90b33a1a3a
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changed bookkeeping of forces
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2022-03-10 16:41:58 -07:00 |
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0658844e04
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first working version of fix pitorsion
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2022-03-10 16:00:05 -07:00 |
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888db4b0ef
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update examples to standard lammps conventions
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2022-03-09 18:13:45 -05:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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16449c3d11
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fix merge conflicts for new version of lb/fluid and minor updates from develop branch on virtual functions and removed fix styles
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2022-03-08 16:38:32 -05:00 |
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c62f6a3ad0
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remove a data file with UB bonds
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2022-03-08 13:28:54 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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c6b4c418e7
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Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error
Relaxed the error check on molecule moves in parallel. Molecule excha…
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2022-03-07 20:24:36 -05:00 |
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8d5a59c0fa
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Switched all command and class names from pressure to stress
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2022-03-07 11:27:37 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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5c10b621b3
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add pitorion logic to new fix
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2022-03-07 10:31:09 -07:00 |
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e857b923bc
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Added representative output to log files
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2022-03-06 20:11:10 -07:00 |
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2f5f36cff8
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move examples to a more appropriate folder. add logfiles
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2022-03-06 11:03:57 -05:00 |
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fac3ce4507
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example files for pressure/cartesian/cylinder/spherical
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2022-03-06 12:43:37 +01:00 |
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91f6805821
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Tweaked logic for MC move flags and addedreference output for H2O and CO2 on 4 procs
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2022-03-03 18:12:43 -07:00 |
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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -07:00 |
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d26f953a0a
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Made the example match the benchmark of Kluge et al.
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2022-02-25 15:25:47 -07:00 |
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313d850dd2
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Created a Born matrix example for silicon
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2022-02-21 19:38:28 -07:00 |
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67ffef094d
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Switch shear strain fields to symmetric
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2022-02-20 13:51:14 -07:00 |
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e4027ba98a
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update example input files
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2022-02-20 06:35:35 -05:00 |
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7d79a7822b
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Merge branch 'develop' into Elastic_stress
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2022-02-20 05:28:42 -05:00 |
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c04f4a913f
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Thomas-Fermi
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2022-02-20 07:47:28 +00:00 |
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4ca5441cf1
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Updated documentation
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2022-02-19 19:25:02 -07:00 |
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61377f41ad
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Replaced Si.sw with a simlink to potentials dir
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2022-02-19 18:01:37 -07:00 |
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f1f2cebf98
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Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
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2022-02-19 17:59:27 -07:00 |
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c8ae3c45ac
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Removed cij_nvt directory and updated RADME
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2022-02-19 17:09:39 -07:00 |
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335fa2e742
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Addd born/matrix numdiff to example
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2022-02-19 17:07:21 -07:00 |
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642b1e25f6
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Updating to develop
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2022-02-18 13:58:38 -07:00 |
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8b627f92f0
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address spelling and achor issues, and integrate into style overview tables
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2022-02-16 08:10:29 -05:00 |
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e541f006eb
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replace copies of files with symbolic links
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2022-02-16 06:34:31 -05:00 |
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563f98b898
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Some changes in examples directory, nothing important for now
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2022-02-12 12:38:58 +01:00 |
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922b240678
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Interlayer Potential for TMDs and Metal Surfaces
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2022-02-12 06:05:11 +02:00 |
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4f36dad942
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Removed the bogus loop in numdiff and manually se the factors in numdiff.
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2022-02-10 11:51:03 +01:00 |
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efa5db4c58
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ELECTRODE package
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2022-02-10 11:33:38 +01:00 |
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4d6fcb3a8b
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Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
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2022-02-08 16:46:23 +01:00 |
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9ed13157eb
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Added examples/cij_nvt/in.lj* changes to make Git happy.
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2022-02-08 16:42:33 +01:00 |
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9833e5bc66
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Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
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2022-02-08 16:40:52 +01:00 |
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ac7db5041f
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add example for bondlist option validation
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2022-02-06 16:14:30 -05:00 |
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4de02c7f2f
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Tweaked input script
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2022-02-04 16:28:29 -07:00 |
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652ff43f64
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Got a good match with some Born elements with P != 0
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2022-02-03 21:58:25 -07:00 |
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ea0b4f0f33
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Got a good match with some Born elements with P != 0
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2022-02-03 18:16:21 -07:00 |
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7cd9975e29
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Fixed one obvious error in numdiff version, matching analytic quite well for P~=0, need to fix addon term
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2022-02-03 17:44:47 -07:00 |
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172f88a0d5
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Merge pull request #3104 from ohenrich/cg-dna
CG-DNA unit test and performance enhancement
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2022-02-01 18:30:13 -05:00 |
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b7c8ab639c
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Dummy change
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2022-01-30 16:44:35 -07:00 |
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cc9c578006
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Got all the pieces in, now just need to get the right answer
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2022-01-30 15:52:16 -07:00 |
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0f85809acf
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Created branch on athomps/lammps repo
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2022-01-30 12:37:33 -07:00 |
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fbecf0051e
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Merge remote-tracking branch 'upstream/develop' into numdiff-stress
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2022-01-28 18:36:27 -07:00 |
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