cc87e7eee3
add unit test for c-library interface function lammps_gather_bonds()
2021-07-26 20:59:14 -04:00
f6e9c30818
update unit tests
2021-07-21 00:47:10 -04:00
1c4e8aba12
add tests for per-atom values, global energy with pf/array mode
2021-07-19 00:29:27 -04:00
fa654f2270
add support for set_vector for fix external in c-library, python and unittest
2021-07-16 23:41:25 -04:00
5912d0a1c2
add support for setting global energy for fix external to python module
2021-07-16 17:43:44 -04:00
f3dc13c9dd
expand library interface for fix external functionality
2021-07-16 17:29:15 -04:00
88e363c0bb
document and add unit tests for lammps_set_fix_external_callback()
2021-07-16 14:51:04 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
0f7a41590d
fix bug in lammps_reset_box() no-box check and error out when atoms exist
2021-05-13 12:46:43 -04:00
7244ccf8b1
update format
2021-04-03 11:04:02 -04:00
cfc39b5a73
complete porting python neighborlist test to c-library version
2021-04-03 10:44:07 -04:00
1a48667026
add minimal test for neighbor list functions
2021-04-03 10:25:14 -04:00
cea4298946
silence LAMMPS output, if requested
2021-04-03 10:25:03 -04:00
432ccffb3e
find manybody potentials
2021-04-03 10:23:31 -04:00
487c55edf0
simplify and apply clang-format
2021-03-24 11:24:55 -04:00
47b305b558
with the new llvm based intel compiler getrusage.mu_maxrss is zero
2021-03-15 00:07:57 -04:00
5f3649ed95
correctly process strings with DOS-style CR-LF in lammps_commands_string()
2021-03-13 15:48:22 -05:00
1f109b0db2
update unittest for lammps_config_has_mpi() change
2021-02-17 15:50:45 -05:00
db841dd412
correct return value when no packages are installed
2021-02-17 15:28:44 -05:00
c810cda64c
must free MPI communicators created by MPI_Comm_split()
2021-02-08 10:40:20 -05:00
d49f021c8b
silence compiler warnings
2021-01-18 14:40:23 -05:00
fec52f6a48
make CMake script formatting more consistent
2020-12-29 10:40:39 -05:00
ba64e7c75c
simplify/improve multi-partition test
2020-12-17 07:20:53 -05:00
849e5ffee2
add option to extract newton_bond/newton_pair settings
2020-11-25 16:51:37 -05:00
2d69051cdf
add documentation for sublo/subhi extracted flags. add corresponding entries to get data type.
2020-11-19 19:24:36 -05:00
371b1a80e3
add support for '-in none' for multi-partition runs from the library interface
2020-11-19 18:58:21 -05:00
7450d9547a
add tests for accessing world/universe size and rank with different MPI settings
2020-11-19 13:52:26 -05:00
6acc69ddd2
reformat with clang-format
2020-11-19 13:51:32 -05:00
9ea025295d
need to define LAMMPS_LIB_MPI to make lammps_open() visible
2020-11-19 11:33:15 -05:00
96dece97ef
Merge branch 'master' into mpi_tests
2020-11-19 11:22:58 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
8ab5f3c71a
adjust recently added/expanded tests so they skip tests when packages are missing
2020-10-13 15:42:21 -04:00
e23774ed56
include "pointers.h" to avoid include file name conflicts when compiling with USER-VTK enabled
2020-10-13 15:26:38 -04:00
939b8fd0c7
Update add_mpi_test() CMake function
2020-10-13 11:44:11 -04:00
ed885847a3
expose document and test more atom style property flags
2020-10-12 20:24:21 -04:00
8abe8cb003
Add tests for lammps_gather() and lammps_scatter()
2020-10-12 12:58:42 -04:00
00f87722a2
Add CMake function add_mpi_test()
2020-10-12 10:41:54 -04:00
d26eafbe3f
Refactor MPI test driver
2020-10-10 17:22:18 -04:00
ca405823ae
Add test for sublo and subhi
2020-10-09 18:03:02 -04:00
3de60fac65
Add custom TestEventListener for MPI testing
2020-10-09 17:50:29 -04:00
4f4bc427ae
implement LAMMPS_LIB_NO_MPI to LAMMPS_LIB_MPI change
2020-10-08 21:50:15 -04:00
9ea38c545d
update global properties tests
2020-10-06 22:43:42 -04:00
6933233c56
add tests for the new library APIs
2020-10-05 13:43:11 -04:00
c626208c80
avoid failure with Intel compilers
2020-09-27 19:05:58 -04:00
54b9e60dd0
reformat
2020-09-20 14:06:40 -04:00
9cdde97863
correct test logic
2020-09-18 22:37:54 -04:00
1afb355d09
Limit int types to LAMMPS_INT and LAMMPS_INT64
...
Keep LAMMPS_TAGINT and LAMMPS_BIGINT internal to LAMMPS.
An external caller now only needs to distinguish between 32 and 64bit
integers, doubles and C strings.
2020-09-18 12:05:37 -04:00
c06d5f7fb7
Fix type cast
2020-09-17 16:37:25 -04:00
d88810f13a
Add datatype introspection methods to library
...
Adds lammps_extract_atom_datatype and lammps_extract_global_datatype functions
to allow extracting type information of properties.
2020-09-17 13:43:43 -04:00
