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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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64d6a2fd1f
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modernize parsing of the Atoms section
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2021-12-29 20:24:27 -05:00 |
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c97483c46f
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modernize parsing of the Masses section in data files
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2021-12-29 19:36:18 -05:00 |
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78df5c2258
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modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
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2021-12-29 19:18:42 -05:00 |
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44522221ad
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mass command, type label error check
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2021-12-08 16:28:17 -05:00 |
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5945e578b8
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direct type label support for mass command
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2021-12-08 16:04:22 -05:00 |
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ddf97fa8fc
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tweak error messages
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2021-11-24 15:34:43 -05:00 |
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3fc47a9366
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read_data: bond, etc. direct label support
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2021-11-07 00:51:55 -04:00 |
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9952526724
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allow type labels for atom types in data file
allow strings for atom types in Atoms section!
bonds, etc. will be more elegant
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2021-11-05 01:30:21 -04:00 |
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8d4956046b
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Merge branch 'develop' of https://github.com/lammps/lammps into lammps-develop
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2021-11-04 21:20:29 -04:00 |
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f5626a2b9d
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Few more merge conflicts
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2021-11-02 12:29:49 -06:00 |
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d7f7835069
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Fix merge conflicts, minor style fixes
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2021-11-01 18:13:06 -06:00 |
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c8512249b7
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Merge branch 'develop' into modify-fix-compute-accessors
# Conflicts:
# src/PLUGIN/plugin.cpp
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2021-10-27 21:14:05 -04:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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5b40e4cb38
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new accessor APIs for fixes and computes in Modify plus a few applications
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2021-10-16 06:00:28 -04:00 |
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f4851e9103
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change check for reset image flags to print messages only once per data file
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2021-10-13 21:54:18 -04:00 |
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67ae6eb7b6
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Merge branch 'lammps:master' into type-labels
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2021-09-30 09:44:18 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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94f83c172a
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simplify and modernize code a little
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2021-09-15 23:15:14 -04:00 |
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7d92d665e8
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use explicit scoping when virtual dispatch is not available.
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2021-09-15 16:08:17 -04:00 |
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9c301822fd
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use nullptr
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2021-09-15 14:57:10 -04:00 |
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be5aa46df8
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Re-arranged the binsize call from the GPU lib in Atom so that the box bounds and bininv[xyz] are computed on the CPU side intact
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2021-09-03 17:32:41 -05:00 |
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d4930df464
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correct the return value type
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2021-09-03 14:51:19 -05:00 |
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7d69a870a4
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Reverted the binsize function call from the GPU package in Atom, instead added atom_modify sort with a binsize to ensure matching virial values, enabled the udirect2b kernel, need more work to override dfield0c, and induce() to bypass reverse_comm() for field and fieldp (line amoeba_induce.cpp:111-112)
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2021-09-03 13:43:22 -05:00 |
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745c7089f0
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Temporarily commented out the section in the Atom class where FixGPU finds the optimal bin size. This section makes ev_tally4() in Angle different from CPU-only runs, even with a single command "package gpu 1" without any gpu pair style. Need more effort to understand why.
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2021-09-03 01:00:29 -05:00 |
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5be5a158de
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passing strings by reference
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2021-09-01 12:33:47 -05:00 |
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bb720626e3
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Adding files for BPM
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2021-08-27 09:22:56 -06:00 |
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b2b807f9b9
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initial version of AMOEBA/HIPPO force field files
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2021-08-25 13:53:31 -06:00 |
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eaf5e08542
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detect invalid use and silence compiler warnings
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2021-08-24 14:27:20 -04:00 |
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2a06484511
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master2
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2021-08-20 10:53:04 -04:00 |
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845cebaab1
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Add comment
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2021-08-19 14:02:57 -06:00 |
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7d0c052425
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Fix deallocation with Kokkos
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2021-08-19 14:00:37 -06:00 |
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b19a211d70
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update code
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2021-08-18 18:06:21 -04:00 |
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1e37d1ad7f
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pretty
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2021-08-18 14:34:03 -04:00 |
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e08c4abb4b
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whitespace fixes
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2021-08-18 13:06:00 -04:00 |
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e6af1eecb8
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resolved merge conflicts with master
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2021-08-17 11:55:33 -06:00 |
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e29bd3d157
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update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
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2021-08-06 14:07:43 -04:00 |
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e6181d14d7
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Use latest versions in master branch
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2021-07-15 13:53:15 +01:00 |
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0f0059269d
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Modified data_bonds_post() and calling structure
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2021-07-15 13:36:40 +01:00 |
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65e2d8fd5e
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Added data_bonds_post2() method for testing purposes
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2021-07-05 17:29:11 +01:00 |
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4b81802ae8
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Created new feature branch for PR as per request
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2021-07-05 16:07:40 +01:00 |
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878795e64a
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bulk rename of remaining USER- packages
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2021-06-29 20:12:59 -04:00 |
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8e185a1a12
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rename USER-DPD to DPD-REACT
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2021-06-29 19:41:23 -04:00 |
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c085e55695
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rename USER-SMD package to MACHDYN
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2021-06-29 17:19:39 -04:00 |
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b124de3484
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-06-07 22:48:51 -04:00 |
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13b8c63e7a
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Merge branch 'master' into user-dielectric
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2021-06-05 11:14:44 -04:00 |
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c12f7e226b
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More cleanup to fix polarize*, access to the per-atom variables from the Atom class, and updates to doc pages
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2021-06-01 11:22:14 -05:00 |
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342c84aba4
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Updated AtomVecDielectric to support atom properties like full (molecule, bonds, angles, dihedrals, special)
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2021-05-28 15:14:56 -05:00 |
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