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ecc6269648
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add useful comments
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2023-03-20 10:52:20 -04:00 |
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9f22974209
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Merge branch 'develop' of github.com:agiliopadua/lammps into collected-small-changes
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2023-03-20 10:50:05 -04:00 |
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3280d6b786
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Fixed bug in fep tools
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2023-03-20 14:47:40 +01:00 |
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a320f24247
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Fixed bug in fep tools
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2023-03-20 14:46:01 +01:00 |
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57e86346a6
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fix bug where floating point data was formatted as integer since the second column was assumed to be the type
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2023-03-19 18:20:31 -04:00 |
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21293f1c08
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update links and hashes for new plumed2 releases
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2023-03-13 12:10:41 -04:00 |
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2b6c2e07a4
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add -help flag and help message output. step version number. update docs.
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2023-03-10 21:26:40 -05:00 |
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80233f353f
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port UTF-8 to ASCII substitution to msi2lmp and apply to reading .frc files
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2023-03-10 20:56:55 -05:00 |
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2dad2586f1
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update help message
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2023-03-10 20:16:39 -05:00 |
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fc4ca0503e
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make --rdffile, --units, and --temperature required arguments
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2023-03-03 20:51:28 -05:00 |
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c3c6c5f154
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python2 compatibility (or rather scipy of python2) and avoid NaNs
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2023-03-03 20:50:56 -05:00 |
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e4b1a33ced
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Corrected error in temperature argument managment, added unit as a
command-line parameter
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2023-03-03 15:32:46 +01:00 |
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eb750f0217
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Adde temperature for BI as a command-line argument
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2023-03-03 15:22:49 +01:00 |
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4612cd94f0
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Removed bits of useless force computation.
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2023-03-03 15:12:27 +01:00 |
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67d4893f6e
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Added Warning section to pair_bi_tabulate.py file.
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2023-03-03 15:10:36 +01:00 |
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ed11cbd2c7
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Updated tools/tabulate/README.md file to include pair_bi_tabulate.py
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2023-03-03 15:04:46 +01:00 |
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f23c2494ea
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Created tool file tools/tabulate/pair_bi_tabulate.py
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2023-03-03 14:49:38 +01:00 |
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d44ba14030
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Merge pull request #3657 from akohlmey/custom-wall-fixes
Add fix wall/table and fix wall/lepton for customizable wall fixes
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2023-03-01 20:16:56 -05:00 |
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2e5bc2f6b7
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add test example for validating custom potentials
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2023-02-23 01:09:44 -05:00 |
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ec87c71064
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add documentation for fix wall/lepton, fix wall/table and WallTabulate()
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2023-02-23 00:35:25 -05:00 |
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0dcb591ee8
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add support to create tables for fix wall/table
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2023-02-22 23:31:04 -05:00 |
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6c5c93438c
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update for ROCm 5.4.3 and CUDA 12.0
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2023-02-21 15:00:48 -05:00 |
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2620726c96
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Update lammps.i
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2023-01-26 09:27:13 +02:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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694b1b5748
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remove Fortran library based MESONT styles and the library itself
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2023-01-20 19:12:42 -05:00 |
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882f155d94
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whitespace
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2023-01-13 14:51:40 -05:00 |
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32347792ad
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follow the usual convention and call dihedral angle phi
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2023-01-05 23:00:33 -05:00 |
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6ccdc8df4f
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include force function in angle table example to show the need for correct unit conversion (force is energy per radian squared)
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2023-01-05 23:00:27 -05:00 |
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18d07883c3
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python 2 compatibility
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2022-12-19 12:13:40 -05:00 |
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bc8812c391
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add one more tabulation example showing how to smoothly replace part of a function in a different potential
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2022-12-19 12:13:25 -05:00 |
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111faa758d
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Merge branch 'develop' into collected-small-changes
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2022-12-16 18:25:12 -05:00 |
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8998ef23de
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update docs for tools/tabulate scripts
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2022-12-16 02:49:39 -05:00 |
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2de997b52d
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import tabulate scripts for table files
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2022-12-16 01:11:52 -05:00 |
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bded6b7fd0
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update OpenMP suppressions for clang 15.0
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2022-12-15 16:27:00 -05:00 |
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e9ec915e45
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document removal of "box" command.
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2022-11-21 17:59:29 -05:00 |
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401b5cee6d
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add -y flag to add-repository commands to avoid issues with GPG support changes
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2022-11-07 07:32:08 -05:00 |
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f9a004c752
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synchronize comments and update formatting
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2022-11-01 06:29:58 -04:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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1e2ffe6cb7
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must bootstrap centos 7 from dockerhub now
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2022-10-22 22:58:16 -04:00 |
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7aea2b8840
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update Plumed download to version 2.8.1
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2022-10-22 22:57:53 -04:00 |
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b26716c44c
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a few more updates
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2022-10-20 23:11:45 -04:00 |
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df92e5f228
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add one more folder to check
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2022-10-20 23:11:18 -04:00 |
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92f5c5efa1
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check and convert a few more folders and files
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2022-10-20 21:04:07 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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0af2f153de
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check for and replace *really* old LAMMPS home page URL. apply fixes.
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2022-10-20 20:07:12 -04:00 |
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9685689ca6
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check for and replace *really* old LAMMPS home page URL. apply fixes.
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2022-10-20 18:05:55 -04:00 |
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05cf15b766
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include clang-format
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2022-10-12 12:31:43 -04:00 |
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bc6e42a610
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add more extensive whitespace checking for fortran and unittests
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2022-10-04 04:11:39 -04:00 |
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f474b67c7c
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update swig interface file for recent changes to the library interface
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2022-10-03 09:22:02 -04:00 |
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