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61 Commits

Author SHA1 Message Date
Axel Kohlmeyer 2e6a0112d3
update URLs in some more files 2021-05-24 16:19:37 -04:00
Axel Kohlmeyer 0f7a41590d
fix bug in lammps_reset_box() no-box check and error out when atoms exist 2021-05-13 12:46:43 -04:00
Axel Kohlmeyer 7244ccf8b1
update format 2021-04-03 11:04:02 -04:00
Axel Kohlmeyer cfc39b5a73
complete porting python neighborlist test to c-library version 2021-04-03 10:44:07 -04:00
Axel Kohlmeyer 1a48667026
add minimal test for neighbor list functions 2021-04-03 10:25:14 -04:00
Axel Kohlmeyer cea4298946
silence LAMMPS output, if requested 2021-04-03 10:25:03 -04:00
Axel Kohlmeyer 432ccffb3e
find manybody potentials 2021-04-03 10:23:31 -04:00
Axel Kohlmeyer 487c55edf0
simplify and apply clang-format 2021-03-24 11:24:55 -04:00
Axel Kohlmeyer 47b305b558
with the new llvm based intel compiler getrusage.mu_maxrss is zero 2021-03-15 00:07:57 -04:00
Axel Kohlmeyer 5f3649ed95
correctly process strings with DOS-style CR-LF in lammps_commands_string() 2021-03-13 15:48:22 -05:00
Axel Kohlmeyer 1f109b0db2
update unittest for lammps_config_has_mpi() change 2021-02-17 15:50:45 -05:00
Axel Kohlmeyer db841dd412
correct return value when no packages are installed 2021-02-17 15:28:44 -05:00
Axel Kohlmeyer c810cda64c
must free MPI communicators created by MPI_Comm_split() 2021-02-08 10:40:20 -05:00
Axel Kohlmeyer d49f021c8b
silence compiler warnings 2021-01-18 14:40:23 -05:00
Axel Kohlmeyer fec52f6a48
make CMake script formatting more consistent 2020-12-29 10:40:39 -05:00
Axel Kohlmeyer ba64e7c75c
simplify/improve multi-partition test 2020-12-17 07:20:53 -05:00
Axel Kohlmeyer 849e5ffee2
add option to extract newton_bond/newton_pair settings 2020-11-25 16:51:37 -05:00
Axel Kohlmeyer 2d69051cdf
add documentation for sublo/subhi extracted flags. add corresponding entries to get data type. 2020-11-19 19:24:36 -05:00
Axel Kohlmeyer 371b1a80e3
add support for '-in none' for multi-partition runs from the library interface 2020-11-19 18:58:21 -05:00
Axel Kohlmeyer 7450d9547a
add tests for accessing world/universe size and rank with different MPI settings 2020-11-19 13:52:26 -05:00
Axel Kohlmeyer 6acc69ddd2
reformat with clang-format 2020-11-19 13:51:32 -05:00
Axel Kohlmeyer 9ea025295d
need to define LAMMPS_LIB_MPI to make `lammps_open()` visible 2020-11-19 11:33:15 -05:00
Axel Kohlmeyer 96dece97ef
Merge branch 'master' into mpi_tests 2020-11-19 11:22:58 -05:00
Axel Kohlmeyer adf74b3a22
use https://lammps.sandia.gov based URLs consistently 2020-10-21 16:45:30 -04:00
Axel Kohlmeyer 8ab5f3c71a
adjust recently added/expanded tests so they skip tests when packages are missing 2020-10-13 15:42:21 -04:00
Axel Kohlmeyer e23774ed56
include "pointers.h" to avoid include file name conflicts when compiling with USER-VTK enabled 2020-10-13 15:26:38 -04:00
Richard Berger 939b8fd0c7
Update add_mpi_test() CMake function 2020-10-13 11:44:11 -04:00
Axel Kohlmeyer ed885847a3
expose document and test more atom style property flags 2020-10-12 20:24:21 -04:00
Richard Berger 8abe8cb003
Add tests for lammps_gather() and lammps_scatter() 2020-10-12 12:58:42 -04:00
Richard Berger 00f87722a2
Add CMake function add_mpi_test() 2020-10-12 10:41:54 -04:00
Richard Berger d26eafbe3f
Refactor MPI test driver 2020-10-10 17:22:18 -04:00
Richard Berger ca405823ae
Add test for sublo and subhi 2020-10-09 18:03:02 -04:00
Richard Berger 3de60fac65
Add custom TestEventListener for MPI testing 2020-10-09 17:50:29 -04:00
Axel Kohlmeyer 4f4bc427ae
implement LAMMPS_LIB_NO_MPI to LAMMPS_LIB_MPI change 2020-10-08 21:50:15 -04:00
Axel Kohlmeyer 9ea38c545d
update global properties tests 2020-10-06 22:43:42 -04:00
Axel Kohlmeyer 6933233c56
add tests for the new library APIs 2020-10-05 13:43:11 -04:00
Axel Kohlmeyer c626208c80
avoid failure with Intel compilers 2020-09-27 19:05:58 -04:00
Axel Kohlmeyer 54b9e60dd0
reformat 2020-09-20 14:06:40 -04:00
Axel Kohlmeyer 9cdde97863
correct test logic 2020-09-18 22:37:54 -04:00
Richard Berger 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
Richard Berger c06d5f7fb7
Fix type cast 2020-09-17 16:37:25 -04:00
Richard Berger 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
Axel Kohlmeyer a3765eb75b
Merge branch 'master' into library-progguide 2020-09-15 18:58:29 -04:00
Axel Kohlmeyer 2f3c916a57
add unit test for lammps_memory_usage() 2020-09-15 12:29:03 -04:00
Axel Kohlmeyer bc31486fd1
start tests for lammps_extract_global() 2020-09-15 09:27:07 -04:00
Axel Kohlmeyer d27d4912af
test lammps_extract_settings() 2020-09-14 20:53:19 -04:00
Axel Kohlmeyer 1e54a9fcf1
complete tests for extracting and resetting the box 2020-09-14 20:27:29 -04:00
Axel Kohlmeyer 5c7f67201b
make naming more consistent 2020-09-14 20:27:10 -04:00
Axel Kohlmeyer 93bd851ab0
fix typo 2020-09-14 17:39:31 -04:00
Axel Kohlmeyer a1b2f82107
test for exceptions add example 2020-09-14 17:01:28 -04:00