955c7c1efb
Merge pull request #2433 from athomps/eamfs-doc
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Clarified order of rho_alpha_beta density functions
2020-10-20 20:13:35 -04:00
75ac1857ab
Clarified order of rho_alpha_beta density functions
2020-10-20 11:47:41 -06:00
7af95dd396
Merge pull request #2432 from akohlmey/collected-small-changes
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Collected small changes for the stable release
2020-10-19 19:43:39 -04:00
5ac910a748
remove redundant file
2020-10-19 15:46:49 -04:00
56cecf2c3a
small tweaks: avoid overflow and add missing newline
2020-10-19 15:46:33 -04:00
4b2fd65585
fix issue where a variable was used before it was assigned.
2020-10-19 15:46:03 -04:00
2c54b7e505
update USER-SMD examples: rename files, shorten runs and add logfiles
2020-10-19 15:45:26 -04:00
ef9920bd37
Merge branch 'correct_user_smd_examples' of github.com:dboemer/lammps into collected-small-changes
2020-10-19 13:52:18 -04:00
4795e01d54
Support being called from a graphical shell through filename association.
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This adds a hack to the LAMMPS shell that hides the first argument from
the LAMMPS class, if it does not start with a '-' and instead tries to
open it as an input file.
2020-10-19 11:40:28 -04:00
f67d9bb523
Correct USER smd examples and remove tabs
2020-10-19 14:56:40 +02:00
722b9c8cf3
small tweak
2020-10-16 22:46:33 -04:00
a04c8c8a3b
fix typo
2020-10-16 22:46:20 -04:00
7420b7018a
Merge pull request #2427 from akohlmey/lammps-shell-tweaks
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A few more tweaks for the LAMMPS Shell
2020-10-16 16:43:42 -04:00
4d31ae7279
Beter system folder detection, add URL to "help" commmand. avoid buffer overflow.
2020-10-16 15:17:57 -04:00
eaa75417f2
Merge pull request #2425 from akohlmey/more-doc-updates
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More updates/reorganization of the programmer part of the manual
2020-10-16 15:02:21 -04:00
4335f3d2ab
Add LAMMPS icon in docs
2020-10-16 12:18:25 -04:00
f547cb4262
clarify tasks for single() for Bond and Angle classes
2020-10-16 10:48:00 -04:00
f2ba37e35d
try swithing the current working directory when dropped into a Windows system folder.
2020-10-16 10:47:23 -04:00
f5c457334a
make headers more compact
2020-10-16 02:43:20 -04:00
dd7a3a3a54
move the entries about using the Python module into its own (sub) toctree
2020-10-15 20:29:24 -04:00
08d892d0d9
whitespace
2020-10-15 19:56:31 -04:00
5d3f10611a
Adjust Python deprecation notice
2020-10-15 18:25:58 -04:00
99f9a16a25
Update Python docs
2020-10-15 18:19:57 -04:00
4a946f5388
rename sections to User Guide and Programmer Guide
2020-10-15 12:00:36 -04:00
f15dc4a0a8
add more details and derived class to the class diagram and use a different layout engine
2020-10-15 12:00:10 -04:00
bc16709150
tweak
2020-10-14 23:59:06 -04:00
dc8e6bc5ab
mention example using the new Fortran module in examples/COUPLE/simple
2020-10-14 23:29:03 -04:00
88644caaec
update header texts
2020-10-14 23:28:28 -04:00
937f8b3f61
reorder sections in developer guide
2020-10-14 22:57:41 -04:00
d41cce7660
update LAMMPS class diagram
2020-10-14 22:57:21 -04:00
a7a4ea76a2
update LAMMPS logo with raytraced version
2020-10-14 22:57:02 -04:00
89842fc7c4
Merge pull request #2418 from akohlmey/collected-small-changes
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Collected small changes and bugfixes for the stable release
2020-10-14 17:45:10 -04:00
28641bcbc7
Merge pull request #2402 from ndtrung81/gpu-dpd
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Allowed dpd/tstat/gpu and dpd/gpu to work together in pair style hybrid
2020-10-14 17:18:02 -04:00
61c33e5622
update documentation conventions for recent changes to the manual.
2020-10-14 17:01:58 -04:00
3926cbe5f0
Merge branch 'patch-3' of github.com:evoyiatzis/lammps into collected-small-changes
2020-10-14 15:18:03 -04:00
865b159d16
update singularity definitions for readline 6/7 to have a pkg-config file
2020-10-14 15:06:57 -04:00
234f27514f
avoid CMake failure when reporting packages without any of them enabled
2020-10-14 14:59:24 -04:00
65eb4b5527
explicitly enable C++11 and use pkg-config to get readline flags
2020-10-14 14:33:12 -04:00
d322e29f64
mention that C++11 also needs to be enabled with Ubuntu 16.04
2020-10-14 14:30:03 -04:00
45939602a5
Update fix_widom.rst
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the shake keyword is not applicable to widom insertions
2020-10-14 20:17:35 +02:00
18091f15e0
Merge branch 'master' into collected-small-changes
2020-10-14 13:11:30 -04:00
7f804512b7
rename to be consistent with example log files
2020-10-14 13:11:13 -04:00
d27c7cd2fc
Merge pull request #2421 from akohlmey/remove-obsolete-files
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Remove outdated or obsolete files
2020-10-14 13:09:52 -04:00
60ff1380d7
update log files for bench/POTENTIALS
2020-10-14 11:04:51 -04:00
50986d5f27
Merge pull request #2416 from akohlmey/lammps-shell-improvements
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Bug fixes and improvements for the LAMMPS Shell tool
2020-10-14 10:42:30 -04:00
1e2c8ce2e6
correct data file for USER-EFF
2020-10-14 08:15:59 -04:00
3894212712
correctly use REBO potential
2020-10-14 08:04:57 -04:00
bb6cfbeec1
mention AMD GPUs
2020-10-14 08:04:37 -04:00
a002194e26
remove outdated "bench/KEPLER" folder
2020-10-14 07:57:32 -04:00
07387d5e6c
remove outdated "examples/accelerate" folder
2020-10-14 07:56:58 -04:00
