ee5be42026
avoid having to use external test runner script by parsing environment variables directly
2020-06-24 09:32:59 -04:00
f35d517a15
Merge pull request #2179 from charlessievers/fix_python_dynmat
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Update dynamical matrix examples
2020-06-23 21:09:27 -04:00
ee08d222d2
Merge pull request #2174 from athomps/mliap
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Add MLIAP package
2020-06-23 20:47:59 -04:00
eab88b98ef
Merge branch 'master' into fix_python_dynmat
2020-06-23 14:25:31 -07:00
f812b94e40
Update relative paths to dynamic links
2020-06-23 14:23:41 -07:00
f719803e9a
correct typos in fix_adapt documentation
2020-06-23 16:17:59 -05:00
47ebd8a3d9
implement mass keyword to turn off/on change in rmass when diameter is changed
2020-06-23 12:48:57 -05:00
8cec13a038
Add memory checker support in CMake
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If ENABLE_TESTING is ON, you can now use memory checking tools to run the test
suite and check for memory leaks. By default CMake will try to find valgrind in
your path and set some default options.
To customize this behavior use the MEMORYCHECK_COMMAND and
MEMORYCHECK_COMMAND_OPTIONS variables. To run tests with the memory checker,
use the MemCheck action in ctest:
Run entire test suite:
ctest -T MemCheck
Run single test:
ctest -T MemCheck -R TESTNAME
Run test in verbose mode:
ctest -V -T MemCheck -R TESTNAME
2020-06-23 13:35:59 -04:00
b923037644
change and restore mass using scaling for floating point accuracy
2020-06-23 11:41:33 -05:00
5d1d406e01
must initialize ngrow in the constructor
2020-06-23 11:02:57 -04:00
a766b6a901
make sure numbers for atoms outside the compute group are zero
2020-06-23 10:24:47 -04:00
9aea4e509e
Revert "must also reissue hybrid pair style commands after restarts"
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This reverts commit ddcc104df6
2020-06-23 09:50:17 -04:00
b8866c9acc
add tests for MLIAP (same data as SNAP)
2020-06-23 09:35:00 -04:00
fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks
2020-06-23 09:34:34 -04:00
06a0b3331a
may only flag having restart info if all substyles support it
2020-06-23 09:25:25 -04:00
2ace7ef817
may only flag having restart info if all substyles support it
2020-06-23 09:24:51 -04:00
ddcc104df6
must also reissue hybrid pair style commands after restarts
2020-06-23 09:21:47 -04:00
8285e068da
single_enable and respa_enable may only be set if *all* styles support it.
2020-06-23 09:19:08 -04:00
68d5d74fd3
add restart and data file handling to pair style zbl
2020-06-23 08:55:47 -04:00
5e57118a35
Merge branch 'mliap' of github.com:athomps/lammps into mliap
2020-06-23 08:53:41 -04:00
cc6371b00b
add restart and data file handling to pair style zbl
2020-06-23 08:51:37 -04:00
1a0095e51b
Use utils::logmesg() and fmt::format()
2020-06-23 08:32:17 -04:00
b9d989769d
pair style zbl does not have restart support
2020-06-23 08:26:55 -04:00
2e48ea8680
include MLIAP package in cross-compiler builds
2020-06-23 07:11:30 -04:00
66414067c8
add tests for SNAP package
2020-06-23 06:51:42 -04:00
fae96f07d9
single_enable and respa_enable may only be set if *all* styles support it.
2020-06-23 06:51:10 -04:00
3d6095c278
Merge branch 'master' into pair-potential-file-unit-convert
2020-06-23 05:40:32 -04:00
1e8ea3af82
add comparisons for pressure (atm vs. bar)
2020-06-23 00:10:46 -04:00
bfef46539f
add unit conversion test for pair style sw
2020-06-22 23:29:33 -04:00
fc197ce2aa
add transparent unit conversion to pair style sw
2020-06-22 23:29:15 -04:00
a7436a7b76
adjust lj/cut parameters to produce smaller forces
2020-06-22 23:28:58 -04:00
0d7aed3234
remove debug code
2020-06-22 23:28:18 -04:00
516a31796e
need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
2020-06-22 23:12:11 -04:00
a0fdb6af47
silence compiler warning
2020-06-22 22:34:08 -04:00
fc090c22f4
fix typo
2020-06-22 22:24:06 -04:00
ae0957bd61
use atom id instead of local index to test per-atom data
2020-06-22 22:19:55 -04:00
13d56f3cad
Merge branch 'master' into test-updates
2020-06-22 21:00:33 -04:00
669e8e6fc9
Merge remote-tracking branch 'github/master' into mliap
2020-06-22 20:58:29 -04:00
5e1187832f
Merge pull request #2181 from akohlmey/redo-msm-leak-fix
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Redo MSM leak fix with fewer modifications to the code
2020-06-22 20:57:59 -04:00
5291a4611c
Merge pull request #2180 from akohlmey/atomvec-deallocate-fix
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Deallocate per-atom data less aggressively so replicate command keeps working
2020-06-22 20:53:27 -04:00
132afb32f4
add note about dependency on SNAP in the MLIAP overview page
2020-06-22 19:46:44 -04:00
8d5a9ad4af
implement alternate version of MSM leak fix
2020-06-22 19:28:24 -04:00
afe6484c44
Revert "reorganize memory (de-)allocation and fix substantial memory leak in MSM"
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This reverts commit f78671c1a4
2020-06-22 19:15:28 -04:00
198258766d
ensure that per-arrays are only freed if the last atom style instance is deleted
2020-06-22 18:59:09 -04:00
6fbcb84819
Update dynamical matrix examples
2020-06-22 15:26:04 -07:00
b29b3d52f6
initial implementation of automated unit conversion.
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this includes a tester program and implementation into pair style tersoff
2020-06-22 17:57:05 -04:00
3fffe20463
Merge pull request #2172 from weinbe2/fea-snap-yi-aosoa
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SNAP optimizations - AoSoA data layouts, chem snap indexing conventions, misc perf improvements
2020-06-22 13:54:06 -04:00
6e714fec42
fix underline
2020-06-22 13:40:30 -04:00
73ed317254
Added compute_mliap.cpp/h to MLIAP package
2020-06-22 11:38:02 -06:00
1f3c3bfb3c
snap is listed twice
2020-06-22 13:30:54 -04:00
