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949bac6b4a
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Merge pull request #4614 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2025-06-12 23:59:06 -04:00 |
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b15f4e5d63
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add updated example using json molecule files
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2025-06-12 00:34:01 -04:00 |
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bf97cc470f
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Temporarily remove fix neighbor/swap until implementation issues are fixed
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2025-06-05 05:19:35 -04:00 |
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ba093790fc
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remove tabs
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2025-06-03 21:57:41 -04:00 |
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765701b924
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-05-30 01:15:48 -04:00 |
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747ed4244f
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documentation updates based on review
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2025-05-28 13:04:27 +02:00 |
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d59f7d3381
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Merge branch 'develop' into fix-gauss
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2025-05-27 10:34:07 -04:00 |
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e9dc43c2da
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move and rename example folder for fix neighbor/swap. update inputs. add logs.
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2025-05-22 14:27:37 -04:00 |
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19cfd08eb8
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correctly enable GPU package and make fix imd wait in background for bucky+cnt example
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2025-05-15 08:15:01 -04:00 |
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edb060ccf5
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Add examples and expected output for ave/moments
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2025-05-02 01:20:37 +02:00 |
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935e323d08
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Merge branch 'develop' into bond/react-molmap_option
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2025-03-30 23:27:50 -04:00 |
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5a62d0a129
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correct data in data file and pair_coeff changes are no longer needed
also re-create reference log files
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2025-03-25 03:01:38 -04:00 |
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d830412228
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added boolean
the read_data is not reading slater boolean of pair_coeff
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2025-03-24 16:04:40 +01:00 |
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3aba21f6e2
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Merge pull request #4481 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2025-03-14 18:10:14 -04:00 |
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03f71259c1
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Merge pull request #4494 from lammps/example-input-fixes
fixed issues with several input scripts, added reference log files
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2025-03-13 14:34:44 -04:00 |
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8c9e1fe6a2
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update pimd/*/bosonic examples
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2025-03-13 04:00:54 -04:00 |
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5068406c03
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fixed incorrect path to the potential file
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2025-03-11 16:41:41 -05:00 |
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0004a384fe
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fixed issues with several input scripts, added reference log files
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2025-03-11 16:10:04 -05:00 |
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242f77fce9
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Changed the names of fix pimdb/* commands to pimd/*/bosonic; Changed file names accordingly.
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2025-03-11 10:56:07 +02:00 |
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361f0dbe3c
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Update README
Corrected typo
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2025-02-26 12:58:33 +02:00 |
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d46edfed6d
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Added example input files for fix pimdb/nvt and fix pimdb/langevin
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2025-02-26 11:37:41 +02:00 |
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e9f07af140
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added the reference log files for example inputs under PACKAGES/eff
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2025-02-01 14:55:38 -06:00 |
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62d703a1f4
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fixed lost atoms error with smaller time step for energy conservation and added reference log files for PACKAGES/eff/Auger-Adamantane
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2025-01-31 23:13:31 -06:00 |
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d638f66b68
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updating to match new 1d syntax
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2025-01-29 13:29:15 -07:00 |
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0fe7fbdb42
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Merge branch 'develop' into pair_d3
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2025-01-14 16:05:29 -05:00 |
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3731513576
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example IMDv3 usage
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2025-01-09 21:55:44 -07:00 |
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78aee50de8
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small cosmetic changes, simplify d2/d3 examples, and create consistent logs
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2024-12-20 18:49:55 -05:00 |
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095d33dafb
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Added examples and references to the docs
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2024-12-19 18:06:54 +01:00 |
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579ce56cd7
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consistent 'nofix' options for write_data
'fix bond/react' writes some extra sections that parsers don't always know how to handle
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2024-10-13 22:18:49 -04:00 |
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02698e9d36
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Merge branch 'bond/react-molmap_option' of https://github.com/jrgissing/lammps into bond/react-molmap_option
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2024-09-20 23:51:01 -04:00 |
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1fb695f354
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copy/paste error in bond/react example
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2024-09-20 23:50:49 -04:00 |
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e240619b94
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update pace plugin loader to include the two additional styles added
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2024-09-03 22:30:32 -04:00 |
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af5f437aeb
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update list of dependencies
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2024-08-28 15:30:44 -04:00 |
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acfed12684
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avoid recursion. there is only one executable.
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2024-08-28 15:12:46 -04:00 |
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4e8c1f3284
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Merge branch 'develop' into plumed-plugin
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2024-08-28 14:28:05 -04:00 |
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dc66929e65
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Merge pull request #4293 from jrgissing/bond_react_fixes_summ24
Bond/react: fixes and error checking
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2024-08-26 10:45:32 -04:00 |
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e94d32e7d3
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clean up tiny_nylon example
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2024-08-25 14:19:17 -04:00 |
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047d1010a0
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Merge branch 'develop' into plumed-plugin
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2024-08-20 11:09:18 -04:00 |
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12016be69a
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update log file
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2024-08-16 17:36:19 -04:00 |
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4aaf7d7098
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fix LATBOLTZ example
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2024-08-16 14:51:29 -04:00 |
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e4a654c7cd
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fix typo
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2024-08-16 12:49:09 -04:00 |
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5bcfed5fce
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symlink potentials
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2024-08-12 22:02:57 -04:00 |
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a4bff8988b
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add missing potentials via symlinks
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2024-08-12 21:55:13 -04:00 |
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633ff19ab9
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fix up some EFF inputs and create conventional log files
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2024-08-12 21:51:59 -04:00 |
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2115ac8971
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use compliant box creation for 2d
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2024-08-12 21:25:42 -04:00 |
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e5957ccc19
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recreate example logs with new colvars version
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2024-08-05 22:12:30 -04:00 |
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cb00839357
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Merge branch 'develop' into plumed-plugin
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2024-07-30 20:30:21 -04:00 |
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590c7dcf8f
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Merge branch 'lammps:develop' into spica-kk
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2024-07-25 13:54:44 -04:00 |
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62ac8d0ab3
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fixes
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2024-07-07 02:59:43 -04:00 |
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17d736c0f9
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Merge branch 'develop' into electrode
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2024-07-03 15:17:43 -04:00 |
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