0dc3cbaa8a
Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability"
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This reverts commit 4e97b57508
2017-08-10 06:51:57 -04:00
ce62c41252
when recomputing special bonds, make certain we do not shrink atom->maxspecial and add force->special_extra only once
2017-08-10 06:47:26 -04:00
4e97b57508
remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability
2017-08-10 05:46:42 -04:00
7f437d7690
Merge pull request #609 from akohlmey/doc-changes-for-stable
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Final tweaks and doc changes for stable release
2017-08-09 17:37:35 -06:00
77a628e4ef
make the deprecation warning nicer looking
2017-08-09 19:13:40 -04:00
f01103dd08
correctly use the term CUDA (instead of Cuda) when not referring to the KOKKOS device flag (which is Cuda)
2017-08-09 19:08:23 -04:00
81f4d7ecb5
rework section 4 (Packages) in the manual to match Install.py scripts
2017-08-09 19:07:20 -04:00
210a77c5a0
add a deprecation warning to pair style meam and make the reax one consistent with it
2017-08-09 16:36:51 -04:00
e86b139817
Merge pull request #25 from timattox/USER-DPD_GBhacks_cudafix
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Fix CUDA runtime issues for USER-DPD Kokkos code.
2017-08-09 15:32:03 -04:00
3e9b41c6b7
Added references to GPU package citations
2017-08-09 10:09:40 -05:00
6780c73907
restore mpic++ makefile to resolve regression test failure
2017-08-09 07:10:08 -04:00
be25a7d9a4
updated comment for fix neb by steve
2017-08-08 20:37:20 -04:00
691d1b730d
Merge pull request #607 from akohlmey/final-changes-for-stable
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Final build system changes for stable release
2017-08-08 17:26:22 -06:00
95ece8a6c0
consistently use $(PYTHON) in the master makefile (which defaults to "python")
2017-08-08 17:03:52 -04:00
b7b1257b01
remove attempts to use urllib and use curl for all downloading. restore printing help with no flags.
2017-08-08 17:00:09 -04:00
30431d4edb
rework Install.py for gpu library. make it consistent with other lib folders and support python3
2017-08-08 16:57:27 -04:00
8a7a831bd6
Remove redundant check in Makefile.kokkos
2017-08-08 12:57:22 -06:00
c53a84a967
update README file for lib/mscg
2017-08-08 13:55:12 -04:00
b7b62f6893
do not pollute global namespace by including mscg header in fix header
2017-08-08 13:20:25 -04:00
d2b0c287d2
add local makefile overrides to be compatible with standard suffixes
2017-08-08 13:19:44 -04:00
b3244f9c98
more lib compilation updates
2017-08-08 07:20:33 -04:00
8bba29d91e
more lib installation cleanup
2017-08-07 17:21:45 -04:00
135b1650f1
revamp of library builds
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- remove cross compiler stuff
- make use of Install.py consistent
- provide options for Makefile.serial and Makefile.mpi that match those in src
2017-08-07 17:13:01 -04:00
0a54c34e34
Merge pull request #600 from akohlmey/install-and-docs-reviewed
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Installation scripts and docs reviewed for release
2017-08-07 08:02:04 -06:00
a8f6a95cba
Merge pull request #605 from rbberger/bash_on_windows
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Adds tutorial for using LAMMPS in Bash on Windows
2017-08-07 08:00:56 -06:00
e0f9a7c34c
Adds BOW tutorial link in main menu
2017-08-07 00:06:53 -04:00
aaf17bde3f
Added tutorial for using LAMMPS in Bash on Windows
2017-08-07 00:06:12 -04:00
5ad8a3332d
Merge pull request #55 from GarrettTow/patch-1
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Fixed typo in "compute_voronoi_atom.txt"
2017-08-04 19:18:57 -04:00
ca7a3a6316
Fixed typo in "compute_voronoi_atom.txt"
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There was the typo "requiers" in the Restrictions section of compute_voronoi_atom.txt.
2017-08-04 17:48:27 -04:00
163ed27618
update .gitignore
2017-08-04 16:10:59 -04:00
23ca0099f7
more updates to kim/Install.py to restore missing functionality and align with other scripts
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- build into local directory to replace existing installation is now default
- add wrapper function that calls curl in case python package has not ssl support
- have to specify -n flag to avoid wiping out the existing installation
- can specify -p to point to an existing kim-api installation (implies -n)
2017-08-04 14:47:32 -04:00
59ac6ef573
correct a link and a name for OpenKIM
2017-08-04 11:19:09 -04:00
2fa16bcd4c
make overlapping links to references unique to avoid anchor label errors
2017-08-04 11:11:41 -04:00
e84b6d8067
Merge pull request #602 from rbberger/pylammps_fixes
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PyLammps corrections
2017-08-04 08:35:00 -06:00
96d3712817
Add missing link flag
2017-07-31 15:52:44 -06:00
b395ef00b4
Update tutorial_pylammps.txt
2017-07-31 15:50:14 -06:00
5cd1dc93dc
Revert 7edb294b44 temporarily
2017-07-31 15:32:20 -06:00
d3169eeab3
Remove Make.py reference in PyLammps examples
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Also fixes some regressions due to command syntax changes
2017-07-31 13:56:20 -06:00
71553cf732
Fix PyLammps regression after output.cpp change
2017-07-31 13:53:41 -06:00
93190a548a
Merge branch 'cmake' of github.com:junghans/lammps into cmake
2017-07-31 11:48:27 -06:00
72f50c91ee
Add -DLAMMPS_EXCEPTIONS flag
2017-07-31 11:48:22 -06:00
408d9d99a9
cmake: improve some error messages
2017-07-31 11:35:41 -06:00
8431ca5fec
Remove tpls directory
2017-07-31 10:54:07 -06:00
13f2d39f55
Update Kokkos library to v2.03.13
2017-07-31 10:34:21 -06:00
9bfd9267fa
update and automate the QUIP configuration so that no environment variables are needed
2017-07-28 16:11:13 -04:00
7d0d701eaf
add reference outputs for QUIP/GAP example
2017-07-28 16:05:16 -04:00
841a92c7fa
remove unused variable
2017-07-28 16:03:24 -04:00
85120842dd
update QUIP examples to closer match typical LAMMPS examples
2017-07-28 15:20:33 -04:00
3ebf561e0d
remove tarball after unpacking
2017-07-28 14:25:47 -04:00
ffb778cf9b
make Install.py for lib/smd and lib/voronoi consistent
2017-07-28 14:03:29 -04:00
