4824c4608c
add unit conversion checking support to Force::open_potential()
2020-06-25 12:22:29 -04:00
3c9b40a31a
add transparent unit conversion for most of the EAM family of potentials
2020-06-25 11:13:52 -04:00
ec057e313f
add warning message when unit conversion is enabled
2020-06-25 10:46:52 -04:00
6420ccafa2
fix bugs with not properly detecting/selecting unit conversions
2020-06-25 10:31:09 -04:00
22d8d0d0b0
add tests for potential file reader and untils functions
2020-06-25 08:00:04 -04:00
3bb3037b55
fix typo
2020-06-25 07:59:40 -04:00
2acf71c3e2
add unit conversion to table pair style
2020-06-25 04:31:34 -04:00
c6b16577f6
add conversion to pair styles tersoff/zbl and tersoff/zbl/omp
2020-06-25 03:46:15 -04:00
43276c8387
add unit conversion to vashishta pair style
2020-06-24 22:06:24 -04:00
b0319c2e70
fix missing newline in thermo output.
2020-06-24 21:47:27 -04:00
85097df2ba
add unit conversion to pair style tersoff/mod and tersoff/mod/c
2020-06-24 21:23:40 -04:00
00332d299b
add unit conversion support to pair style tersoff/table
2020-06-24 21:05:00 -04:00
361f636700
add support for passing arguments via environment variable
2020-06-24 20:29:23 -04:00
aa94d3f723
Merge branch 'master' into pair-potential-file-unit-convert
2020-06-24 20:24:51 -04:00
22c88b80dc
Merge pull request #2182 from akohlmey/test-updates
...
Test program updates and related changes
2020-06-24 20:12:33 -04:00
fdf7282030
simplify output creation
2020-06-24 17:38:39 -04:00
a7d2b792a8
Merge branch 'master' into test-updates
2020-06-24 17:25:55 -04:00
5a2704efc2
ensure that local per-thread storage is completely cleared in hybrid styles.
2020-06-24 17:24:47 -04:00
3e39b8c62d
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
3525d1f104
simplify suppression handling by creating a custom local file
2020-06-24 13:35:36 -04:00
57538fb91c
add leak sanitizer option
2020-06-24 13:34:47 -04:00
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
6824b69ae9
add missing include
2020-06-24 09:38:55 -04:00
5ea9b1b38d
simplify detection and application of valgrind suppressions
2020-06-24 09:33:19 -04:00
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
...
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
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
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"
...
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
