2dfbdcbc40
Added pppm/disp/dielectric, minor updates to lj/long/coul/long/dielectric
2021-06-13 23:55:28 -05:00
1e5e08fc1b
Merge pull request #2793 from ndtrung81/user-dielectric
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Contributing a new package USER-DIELECTRIC
2021-06-08 20:07:36 -04:00
41bdf0f398
address spelling issues and update list of false positives
2021-06-08 18:46:48 -04:00
832ae2c049
Merge branch 'master' into user-dielectric
2021-06-08 17:11:37 -04:00
9944bbe61e
Merge pull request #2786 from akohlmey/collected-small-changes
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Collected small changes
2021-06-08 14:08:28 -04:00
b8236c6402
improve error messages by printing unrecognized property
2021-06-08 11:19:21 -04:00
a32e682697
error exit if driver sends number of atoms. add comment why.
2021-06-08 10:38:28 -04:00
337527282d
Added the documentation for atom style dielectric and for compute efield/atom
2021-06-07 16:36:45 -05:00
ffd1b2bfa9
fix compilation issue
2021-06-07 11:48:13 -04:00
7322066dde
use alternate approach for dealing with Package style dependency issues
2021-06-06 18:39:19 -04:00
8b0a063059
must not test for bonded interactions without MOLECULE package
2021-06-06 18:37:14 -04:00
0ee6cf798c
include cythonize for building MLIAP with Python support
2021-06-06 18:25:47 -04:00
b524a0b819
correctly remove dependent sources for fix QEQ
2021-06-06 18:25:16 -04:00
0bc86a7eea
modernize and reformat code
2021-06-05 21:43:38 -04:00
f7ca10b070
update documentation towards more complete integration
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this includes the following steps:
- added missing sections about the packages (incomplete)
- added missing files for the pair styles and the compute (incomplete)
- merge fix doc files into a single file (incomplete)
- link to added styles from Commands overvies and style lists (incomplete)
major part that is missing is the documentation of the atom style and
the description of the file format in the read_data docs.
there should probably also additions to the `set` command to set those
properties from input scripts.
2021-06-05 21:00:35 -04:00
5e675e6eff
bugfix for library unit test due to CMake package changes
2021-06-05 19:19:14 -04:00
c5412db1a4
correct package dependency handling
2021-06-05 17:26:24 -04:00
c5c9a27593
protect OpenMP pragma with preprocessor define
2021-06-05 16:24:39 -04:00
3a73dd831a
fix bug when reporting fix wall energies
2021-06-05 16:16:57 -04:00
655c7b02ec
update conventional build installation
2021-06-05 16:03:31 -04:00
22c391e603
add new package to presets
2021-06-05 15:57:47 -04:00
1fb4ec663b
port code to current LAMMPS style and make it compatible with OpenMP 4.x compilers
2021-06-05 15:55:23 -04:00
75e5ad4c7a
correct CMake support (also fix some bugs for other packages)
2021-06-05 15:48:25 -04:00
ac403394e4
disable clang-format processing for .cpp files by default
2021-06-05 12:14:46 -04:00
02707d7a0d
add CMake support
2021-06-05 12:11:36 -04:00
6b6cae7c11
update dependencies
2021-06-05 11:28:11 -04:00
f7bae950e8
update .gitignore
2021-06-05 11:24:03 -04:00
672fa7d8ff
move /omp styles to USER-OMP package
2021-06-05 11:21:26 -04:00
7928e90179
make headers compatibel with clang-format
2021-06-05 11:20:47 -04:00
076e25f2a5
update LAMMPS homepage URLs
2021-06-05 11:16:27 -04:00
13b8c63e7a
Merge branch 'master' into user-dielectric
2021-06-05 11:14:44 -04:00
f92bee868a
whitespace fixes
2021-06-05 11:12:58 -04:00
2dd7a0a678
Removed debugging leftover
2021-06-04 23:09:27 -05:00
ed604e906b
Updated README for USER-DIELECTRIC
2021-06-04 22:41:25 -05:00
56b9de1d6b
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-06-04 11:38:31 -04:00
d74d7cfd5f
Merge pull request #2789 from rbberger/gpu_hip_fixes
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More GPU fixes for HIP
2021-06-04 01:08:53 -04:00
80c90d8ee2
fix broken links/references
2021-06-04 00:34:37 -04:00
067fd48b57
Merge remote-tracking branch 'github/master' into collected-small-changes
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# Conflicts:
# python/lammps/__init__.py
# python/lammps/core.py
2021-06-04 00:28:32 -04:00
2463c2dd71
Merge pull request #2787 from rbberger/python_updates
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Update to Python package and examples
2021-06-04 00:26:48 -04:00
41787088a3
Merge pull request #2790 from rbberger/docs_canonical_url
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Allow setting canonical URL in doc build
2021-06-03 23:16:48 -04:00
5599deae0a
quick-fix to compile plumed-2.7.1 with newer GCC and Clang compilers
2021-06-03 19:47:32 -04:00
ed624b518e
update windows specific instructions for running LAMMPS for latest package
2021-06-03 16:51:39 -04:00
b92c2ab873
correct broadcast for atom->natoms
2021-06-03 16:14:14 -04:00
2afa783e1e
silence compiler warning
2021-06-03 16:13:38 -04:00
6fb6980987
Set copyright date automatically
2021-06-03 14:18:20 -04:00
4a8b460201
update singularity container definition file for Fedora 34
2021-06-03 14:04:59 -04:00
2b012f4af7
Update copyright date in docs
2021-06-03 13:16:04 -04:00
415f33134b
fix typos in Kolmolgorov-Crespi potential formula
2021-06-03 13:12:43 -04:00
21607fe0ce
Update website URL in lammps theme
2021-06-03 12:03:36 -04:00
1e66dfbd74
Add LAMMPS_WEBSITE_BASEURL env variable to set canonical URL in docs
2021-06-02 17:44:45 -04:00
