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8ddac8cf02
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search through the python folders recursive to detect all pending version tags
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2023-06-08 12:46:41 -04:00 |
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f015aaff84
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compile time compatibility with swig 4.1
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2023-05-10 16:54:05 -04:00 |
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2542a7e840
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avoid integer overflow
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2023-05-03 00:39:59 -04:00 |
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89d59fad61
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Merge branch 'develop' into collected-small-fixes
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2023-05-02 20:47:33 -04:00 |
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81523b7ba3
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Merge branch 'patch-2' of github.com:srtee/lammps into collected-small-fixes
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2023-05-02 17:42:02 -04:00 |
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a8dcb3987a
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silence compiler warning
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2023-05-02 17:29:06 -04:00 |
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7b5fecfad7
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make phana installation in LAMMPS compatible with ubuntu 18.04LTS
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2023-05-02 17:24:38 -04:00 |
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8ca1e2d417
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add OpenMP suppression for GNU 13 compilers
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2023-05-02 11:50:15 -04:00 |
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39a77064e0
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update so it can be built either standalone or as subdir with LAMMPS
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2023-05-01 20:14:52 -04:00 |
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478058119b
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integrate CMake build procedure for tools/phonon
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2023-05-01 20:14:52 -04:00 |
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8d6c3a7536
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Fix Markdown table in tools/tabulate/README.md
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2023-04-28 14:50:09 +10:00 |
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9f11cac393
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updated apptainer build definitions for almalinux 8/9
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2023-04-24 20:41:06 -04:00 |
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3950765e8f
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Add missing hipfft-dev to ROCm containers
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2023-04-06 22:44:07 -06:00 |
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ea7e75798d
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include an additional latex package and an nsis plugin for building everything
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2023-03-29 11:58:05 -04:00 |
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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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