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21734 Commits

Author SHA1 Message Date
Axel Kohlmeyer a7d2b792a8
Merge branch 'master' into test-updates 2020-06-24 17:25:55 -04:00
Axel Kohlmeyer 5a2704efc2
ensure that local per-thread storage is completely cleared in hybrid styles. 2020-06-24 17:24:47 -04:00
Axel Kohlmeyer 3e39b8c62d
make sure class pointers are initialized to NULL and virial accumulator. 2020-06-24 17:23:20 -04:00
Axel Kohlmeyer 3525d1f104
simplify suppression handling by creating a custom local file 2020-06-24 13:35:36 -04:00
Axel Kohlmeyer 57538fb91c
add leak sanitizer option 2020-06-24 13:34:47 -04:00
Axel Kohlmeyer 2af8d7a751
add argument passing via TEST_ARGS environment variable to all tests with an explicit main function 2020-06-24 10:17:23 -04:00
Axel Kohlmeyer f1532e6545
fix a couple more spelling errors 2020-06-24 10:12:54 -04:00
Axel Kohlmeyer 63eab6e6d8
Merge branch 'master' into patch-1 2020-06-24 10:09:05 -04:00
Axel Kohlmeyer 6824b69ae9
add missing include 2020-06-24 09:38:55 -04:00
Axel Kohlmeyer 5ea9b1b38d
simplify detection and application of valgrind suppressions 2020-06-24 09:33:19 -04:00
Axel Kohlmeyer ee5be42026
avoid having to use external test runner script by parsing environment variables directly 2020-06-24 09:32:59 -04:00
Axel Kohlmeyer f35d517a15
Merge pull request #2179 from charlessievers/fix_python_dynmat 
Update dynamical matrix examples
 2020-06-23 21:09:27 -04:00
Axel Kohlmeyer ee08d222d2
Merge pull request #2174 from athomps/mliap 
Add MLIAP package
 2020-06-23 20:47:59 -04:00
Sievers eab88b98ef Merge branch 'master' into fix_python_dynmat 2020-06-23 14:25:31 -07:00
Sievers f812b94e40 Update relative paths to dynamic links 2020-06-23 14:23:41 -07:00
Jibril B. Coulibaly f719803e9a correct typos in fix_adapt documentation 2020-06-23 16:17:59 -05:00
Jibril B. Coulibaly 47ebd8a3d9 implement mass keyword to turn off/on change in rmass when diameter is changed 2020-06-23 12:48:57 -05:00
Richard Berger 8cec13a038
Add memory checker support in CMake 
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
Jibril B. Coulibaly b923037644 change and restore mass using scaling for floating point accuracy 2020-06-23 11:41:33 -05:00
Axel Kohlmeyer 5d1d406e01
must initialize ngrow in the constructor 2020-06-23 11:02:57 -04:00
Axel Kohlmeyer a766b6a901
make sure numbers for atoms outside the compute group are zero 2020-06-23 10:24:47 -04:00
Axel Kohlmeyer 9aea4e509e
Revert "must also reissue hybrid pair style commands after restarts" 
This reverts commit ddcc104df6.
 2020-06-23 09:50:17 -04:00
Axel Kohlmeyer b8866c9acc
add tests for MLIAP (same data as SNAP) 2020-06-23 09:35:00 -04:00
Axel Kohlmeyer fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks 2020-06-23 09:34:34 -04:00
Axel Kohlmeyer 06a0b3331a
may only flag having restart info if all substyles support it 2020-06-23 09:25:25 -04:00
Axel Kohlmeyer 2ace7ef817
may only flag having restart info if all substyles support it 2020-06-23 09:24:51 -04:00
Axel Kohlmeyer ddcc104df6
must also reissue hybrid pair style commands after restarts 2020-06-23 09:21:47 -04:00
Axel Kohlmeyer 8285e068da
single_enable and respa_enable may only be set if *all* styles support it. 2020-06-23 09:19:08 -04:00
Axel Kohlmeyer 68d5d74fd3
add restart and data file handling to pair style zbl 2020-06-23 08:55:47 -04:00
Axel Kohlmeyer 5e57118a35
Merge branch 'mliap' of github.com:athomps/lammps into mliap 2020-06-23 08:53:41 -04:00
Axel Kohlmeyer cc6371b00b
add restart and data file handling to pair style zbl 2020-06-23 08:51:37 -04:00
Richard Berger 1a0095e51b
Use utils::logmesg() and fmt::format() 2020-06-23 08:32:17 -04:00
Axel Kohlmeyer b9d989769d
pair style zbl does not have restart support 2020-06-23 08:26:55 -04:00
Axel Kohlmeyer 2e48ea8680
include MLIAP package in cross-compiler builds 2020-06-23 07:11:30 -04:00
Axel Kohlmeyer 66414067c8
add tests for SNAP package 2020-06-23 06:51:42 -04:00
Axel Kohlmeyer fae96f07d9
single_enable and respa_enable may only be set if *all* styles support it. 2020-06-23 06:51:10 -04:00
Axel Kohlmeyer 3d6095c278
Merge branch 'master' into pair-potential-file-unit-convert 2020-06-23 05:40:32 -04:00
Axel Kohlmeyer 1e8ea3af82
add comparisons for pressure (atm vs. bar) 2020-06-23 00:10:46 -04:00
Axel Kohlmeyer bfef46539f
add unit conversion test for pair style sw 2020-06-22 23:29:33 -04:00
Axel Kohlmeyer fc197ce2aa
add transparent unit conversion to pair style sw 2020-06-22 23:29:15 -04:00
Axel Kohlmeyer a7436a7b76
adjust lj/cut parameters to produce smaller forces 2020-06-22 23:28:58 -04:00
Axel Kohlmeyer 0d7aed3234
remove debug code 2020-06-22 23:28:18 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer a0fdb6af47
silence compiler warning 2020-06-22 22:34:08 -04:00
Axel Kohlmeyer fc090c22f4
fix typo 2020-06-22 22:24:06 -04:00
Axel Kohlmeyer ae0957bd61
use atom id instead of local index to test per-atom data 2020-06-22 22:19:55 -04:00
Axel Kohlmeyer 13d56f3cad
Merge branch 'master' into test-updates 2020-06-22 21:00:33 -04:00
Axel Kohlmeyer 669e8e6fc9
Merge remote-tracking branch 'github/master' into mliap 2020-06-22 20:58:29 -04:00
Axel Kohlmeyer 5e1187832f
Merge pull request #2181 from akohlmey/redo-msm-leak-fix 
Redo MSM leak fix with fewer modifications to the code
 2020-06-22 20:57:59 -04:00
Axel Kohlmeyer 5291a4611c
Merge pull request #2180 from akohlmey/atomvec-deallocate-fix 
Deallocate per-atom data less aggressively so replicate command keeps working
 2020-06-22 20:53:27 -04:00