38d076e22e
Updating nn example and mliap .rst
2021-03-03 13:36:00 -03:00
390e6eb965
Merge branch 'master' into fep
2021-03-03 14:01:43 +01:00
404d46c5b6
add missing keyword to list
2021-03-03 05:37:41 -05:00
d17daf150b
Update to use cutoff term
2021-03-02 20:55:37 -05:00
3ab5b5f63a
Documentation updated according to @sjplimp request
2021-03-02 18:57:23 -05:00
e75f1f2f82
Merge branch 'master' into relres-update
2021-02-28 23:20:44 -05:00
a7e5f1acf2
improve grammar and use terms consistent with the rest of LAMMPS
2021-02-28 23:20:02 -05:00
175e6c964a
Documentation and examples updated according to @sjplimp request
2021-02-28 21:30:55 -05:00
4e7df729ae
Update fix_adapt_fep.rst
2021-02-28 11:41:28 +01:00
97718fa957
Update fix_adapt.rst
2021-02-28 11:40:43 +01:00
39422dff94
Update compute_fep.rst
2021-02-28 11:39:02 +01:00
9efc83195a
Merge pull request #2624 from rbberger/collected_small_changes
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Collection of small changes
2021-02-26 20:38:47 -05:00
2ab9c34e52
Merge pull request #2631 from rbberger/python_additions
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Add LAMMPS output readers to Python package
2021-02-26 20:27:52 -05:00
099dcedb7f
correct docs
2021-02-26 15:54:20 -05:00
dfae88cf13
address spelling issues
2021-02-25 23:11:41 -05:00
533b406d77
add docs for utils::strfind()
2021-02-25 23:11:25 -05:00
f92089298d
Fix bug in AvgChunkReader and add docs
2021-02-25 16:56:19 -05:00
1fc284f3ed
Correct fix wall/gran docs
2021-02-25 09:09:00 -05:00
293ebad98f
Merge branch 'master' into kim_commands
2021-02-23 09:34:32 -05:00
ba1cb4218f
update the label to prevent warning on duplicate label
2021-02-23 07:11:43 -06:00
120cdcd7f6
update the kim commands doc
2021-02-23 06:12:11 -06:00
906afd9a32
set the skin value to 2.0 Angstroms
2021-02-23 06:12:10 -06:00
fd9a568df4
clean up the kim command, remove unused targets and double used one to avoid warning
2021-02-23 06:12:10 -06:00
efa5eff85c
Some minor changes to kim_commands.rst
2021-02-23 06:12:10 -06:00
9273a45d34
Revising kim command documentation.
2021-02-23 06:12:10 -06:00
f04b8f525e
naming update
2021-02-23 06:12:10 -06:00
9023847708
update the kim command name
2021-02-23 06:12:09 -06:00
f0fd379c70
update the kim command interface with the new changes
2021-02-23 06:12:09 -06:00
2fb0506a43
Fix some typos in kim interface
2021-02-23 06:12:09 -06:00
d73ba9a3b4
Update the 'kim param' doc with the new interface
2021-02-23 06:12:09 -06:00
9fc0753cef
correct the reference to kim command
2021-02-23 06:12:08 -06:00
40e8f01aa6
correct the reference to kim command
2021-02-23 06:12:08 -06:00
0fdaf58610
correct the reference to kim command
2021-02-23 06:12:08 -06:00
a254d5b480
minor correction
2021-02-23 06:12:08 -06:00
aefd965065
update the intro for the kim command
2021-02-23 06:12:07 -06:00
0e46551632
Remove the old command interface and update the kim command as the only one
2021-02-23 06:12:07 -06:00
4cd42093a0
fixed the correct models for extra tests and update the command interface
2021-02-23 06:12:07 -06:00
3b9cbe4361
Update the kim command doc
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Update the document with the latest interface changes. Replace the
discontinued models in the examples with the correct models. Test all
provided examples and fix the mistakes in them.
2021-02-23 06:12:07 -06:00
ce4dc4e2c6
Merge pull request #2617 from akohlmey/build-opencl-loader
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Build and link a static OpenCL ICD loader library by default instead of system OpenCL lib
2021-02-22 13:37:17 -05:00
1bf2e18bcd
Merge pull request #2614 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2021-02-22 13:31:37 -05:00
f3ee948450
need to use column 1 in fix ave/time example
2021-02-22 07:10:35 -05:00
24079e9302
update docs
2021-02-21 10:45:01 -05:00
ab9552b63a
Adding some notes about KOKKOS thread settings to the package doc.
2021-02-19 05:55:37 -08:00
45c782308c
Fixing issue from recent GPU package update with OMP_NUM_THREADS env being overridden in GPU library.
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Fixing race condition with OpenMP for GPU styles using torque (missed in regression tests due to the first fix)
Documenting GPU package option for setting the number of threads (consistent with USER-INTEL and USER-OMP).
2021-02-18 21:08:18 -08:00
53fdaa5741
Merge pull request #2603 from wmbrownIntel/gpu-updateFeb2021
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GPU Package Update February 2021
2021-02-17 19:04:55 -05:00
f367e66aba
documentation corrections, spelling fixes and updates
2021-02-17 18:47:35 -05:00
1552b0d1d6
update/correct documentation for changes to the STUBS library and its implications
2021-02-17 15:19:24 -05:00
57b630acbb
update documentation for building the manual with PIP_OPTIONS settings
2021-02-16 12:32:37 -05:00
039ed4c750
Fixing example input scripts with mode multi
2021-02-16 10:24:15 -07:00
395f6f6107
Merge branch 'master' into collected-small-changes
2021-02-16 12:16:14 -05:00
