8bfabcab56
update fix orient/eco example to be aligned with LAMMPS conventions
2020-06-06 10:36:35 -04:00
4832de4a76
add to USER-MISC README file
2020-06-06 10:03:21 -04:00
9482f7f834
fix up typesetting of docs, spelling, and integrated into fix command table
2020-06-06 10:01:07 -04:00
890c5fc1be
update src/.gitignore
2020-06-06 10:00:11 -04:00
c6abcc8518
must not include installed copies of package files
2020-06-06 09:59:59 -04:00
cbd4f59d45
updates "add eco df"
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We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.
2020-06-05 14:57:59 +02:00
c81aca3509
Update fix_eco_force.h
2020-06-03 19:48:22 +02:00
df11b2b3ad
Update fix_eco_force.cpp
2020-06-03 19:47:28 +02:00
08a6efe6b1
Update fix_eco_force.rst
2020-06-03 12:32:05 +02:00
def79f246a
Update fix_eco_force.rst
2020-06-02 10:35:22 +02:00
8e46c53d57
Update fix_eco_force.h
2020-05-28 19:19:54 +02:00
98b0619c3c
ECO Driving force
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adds an energy to each atom depending on the surrounding crystal orientation, in order to drive grain boundaries
2020-05-28 13:51:56 +02:00
315463e65f
Merge pull request #2108 from akohlmey/more-pair-style-tests
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Add unit tests for manybody pair styles
2020-05-27 18:48:22 -04:00
69b8635125
Merge pull request #2111 from akohlmey/collected-small-changes
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Collected small changes and fixes for the next patch release
2020-05-27 18:35:11 -04:00
c47cbe5f34
Merge pull request #2110 from yafshar/kim
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Explicitly set the pValue pointer to NULL.
2020-05-27 18:25:36 -04:00
9bc03034ef
add some initial documentation about the included tests
2020-05-27 18:02:32 -04:00
013756bfa7
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
78ad33eb2e
USER-INTEL tweaks for REBO family. will have to file bug reports at some point.
2020-05-27 16:37:05 -04:00
a1216c4fb2
remove unused variable definition
2020-05-27 13:35:17 -04:00
9142d4893d
make sure we compile and link against mpi_stubs when BUILD_MPI is disabled
2020-05-27 13:35:07 -04:00
477e18b789
update makefiles for conventional build to always build a new static library
2020-05-27 13:09:42 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
bb57e90a27
add test for tabulated manybody styles
2020-05-27 12:31:19 -04:00
efbf9807d1
tests for MANYBODY almost complete
2020-05-27 10:59:12 -04:00
7c9ad91d8f
fix bug in pair style tersoff/zbl/omp
2020-05-27 10:53:29 -04:00
4d237f6640
Explicitly set the pValue pointer to NULL.
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PyTuple_SetItem “steals” a reference to pValue, but
does not set it to NULL after dereferencing it. It
causes segmentation fault when running lammps on some
systems and on multiple processors since it is trying
to decrement the reference count for an object which
does not exist.
2020-05-27 09:29:18 -05:00
b5b66d0e78
tweak bop test to run faster
2020-05-27 08:50:20 -04:00
51e3cba0ba
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
66e34f541c
four more
2020-05-27 06:43:37 -04:00
b208e39ba7
remove obsolete c++98 workaround warning
2020-05-27 04:30:12 -04:00
29bd22a7ea
add tests for eam/cd and eim
2020-05-26 21:08:39 -04:00
7f699e9233
fix verbosity handling issue in pair style tests
2020-05-26 21:08:26 -04:00
2e3f03f9ca
remove pair style eam/cd/omp which seems broken beyond repair
2020-05-26 20:55:57 -04:00
541ab46e97
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
ff3ebd4f6a
fix two memory allocation/deallocation bugs in pair style comb3
2020-05-26 19:56:28 -04:00
151d1fb42b
cosmetic updates
2020-05-26 19:55:54 -04:00
f1685afaa7
correct logic and also skip for USER-OMP
2020-05-26 18:42:47 -04:00
c91cad5155
add test for bop
2020-05-26 18:36:33 -04:00
0f8ff07da2
skip over newton_pair == off tests if newton_pair is forced to be on
2020-05-26 18:36:22 -04:00
dff78c19aa
add tests for pair styles adp, atm, sw and tersoff and new data/input
2020-05-26 18:22:21 -04:00
5d6c18dbed
one more correction for cmake --build
2020-05-26 12:29:03 -04:00
31a3e84950
correct documentation about cmake --build with targets
2020-05-26 12:26:44 -04:00
5e3fe19756
Merge pull request #2101 from rbberger/unittest_compilation_bugfix
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Make sure include directories are passed to test binaries
2020-05-21 15:45:05 -04:00
73b537f6c3
Make sure include directories are passed to test binaries
2020-05-21 15:06:08 -04:00
8de046270e
Merge pull request #2100 from akohlmey/respa-related-fixes-and-unittest
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Add basic unit test for r-RESPA and some related bugfixes
2020-05-21 13:09:37 -04:00
8e92530e79
add code owners for unit tests
2020-05-21 11:34:15 -04:00
4f44159d56
add a test for r-RESPA (only with newton on and for plain styles for now)
2020-05-21 11:17:49 -04:00
0788a8ee4f
only collect the per-atom data specific to this test to compare against total pe.
2020-05-21 11:06:11 -04:00
799b676f89
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
2020-05-21 11:05:16 -04:00
2371db3242
add missing "reciprocal"
2020-05-21 07:41:07 -04:00
