ab6b69d6bd
Add documentation and better autodetect
2020-09-17 16:39:19 -04:00
c06d5f7fb7
Fix type cast
2020-09-17 16:37:25 -04:00
b81ad54baa
Simplify extract_atom and extract_global in Python interface
...
Both extract methods now can auto-detect the datatype of both global
and per-atom properties. Callers can still enforce different types
if needed by specifying the now optional dtype argument.
The numpy wrapper now has a new extract_atom function method, which
replace the extract_atom_darray and extract_atom_iarray method and
autodetects both type and size. All parameters can still be forced
to use different values if needed.
2020-09-17 16:16:27 -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
706a898163
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-17 12:08:12 -04:00
9fa43b8b12
Skip Numpy tests if not installed
2020-09-17 12:03:36 -04:00
5dacfc47ca
Change return type of lammps.get_natoms to int
...
Closes PR #2370
2020-09-17 10:57:49 -04:00
b176cdf28c
remove trailing whitespace
2020-09-16 18:18:53 -04:00
a8a9fb6eb8
adapt unit test for Jacobi class
2020-09-16 18:17:23 -04:00
12582edfb7
Add numpy.extract_atom_darray test
2020-09-16 18:04:45 -04:00
c82df186b5
Disable zstd tests if library is too old
2020-09-16 15:18:28 -04:00
ccc743e13e
Add test for thermo data
2020-09-16 15:14:05 -04:00
0931cdd109
relax epsilon for rigid body integrators
2020-09-16 14:07:28 -04:00
8ccd3c03fa
Correct test name
2020-09-16 12:54:36 -04:00
2270d8f4ec
Add PyLammps.atoms test and fix bug with -echo screen/both
2020-09-16 12:48:20 -04:00
9cdd35e625
Make sure Python tests run unbuffered so PyLammps works
2020-09-16 11:28:38 -04:00
f7a939dec2
update atom_style tester for new jacobi implementation
2020-09-16 10:25:03 -04:00
ca24806f4c
Add tests
2020-09-16 10:11:00 -04:00
981d60f1bd
update rigid tests for new eigensolver
2020-09-15 22:47:52 -04:00
48ad860889
only do Zstd tests if it is enabled/found.
2020-09-15 22:47:10 -04:00
cf7d2109a3
Merge branch 'library-progguide' into symbolic-atom-constants
2020-09-15 19:50:18 -04:00
a3765eb75b
Merge branch 'master' into library-progguide
2020-09-15 18:58:29 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
e5e449795a
Add tests for has_style and available_styles
2020-09-15 15:16:19 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
3dd3c6a2a5
redo fix for class member shadowing while avoiding overflowing levels
2020-09-15 14:48:55 -04:00
2165f6ed38
Merge pull request #2363 from akohlmey/consistent-memory-usage
...
Make memory usage reporting consistent
2020-09-15 14:21:07 -04:00
b5832191d8
Merge pull request #2364 from akohlmey/force-test-bugfix
...
Force style unit test template bugfix
2020-09-15 13:40:13 -04:00
2f3c916a57
add unit test for lammps_memory_usage()
2020-09-15 12:29:03 -04:00
165444004e
Merge pull request #2362 from akohlmey/library-progguide
...
Updates to C-Library interface progammer guide and reference
2020-09-15 11:51:02 -04:00
4a48ce76b8
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-15 11:34:16 -04:00
c6bc21febf
Merge pull request #2361 from akohlmey/collected-small-changes
...
Collected small changes for the next patch release
2020-09-15 11:28:25 -04:00
b20b234ebe
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-15 10:45:28 -04:00
e30864431f
add test for missing quartic bond style
2020-09-15 10:12:18 -04:00
238730b13d
update epsilon
2020-09-15 09:55:58 -04:00
c6b6369d2d
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
bc31486fd1
start tests for lammps_extract_global()
2020-09-15 09:27:07 -04:00
d27d4912af
test lammps_extract_settings()
2020-09-14 20:53:19 -04:00
1e54a9fcf1
complete tests for extracting and resetting the box
2020-09-14 20:27:29 -04:00
5c7f67201b
make naming more consistent
2020-09-14 20:27:10 -04:00
93bd851ab0
fix typo
2020-09-14 17:39:31 -04:00
a1b2f82107
test for exceptions add example
2020-09-14 17:01:28 -04:00
4185608e92
complete testing for LAMMPS configuration queries
2020-09-14 14:56:56 -04:00
b455812434
more tests for properties and configuration
2020-09-14 14:25:17 -04:00
f4601235c9
add tests for lammps configuration introspection via library interface
2020-09-14 12:17:24 -04:00
2438f38afc
skip test if atom style is missing
2020-09-13 17:12:21 -04:00
a2fc33b419
update c-library tests
2020-09-13 17:02:32 -04:00
fcb38354dc
import adapted example input deck
2020-09-13 16:47:29 -04:00
39255da6ae
use common main function that allows handling of common command line flags.
2020-09-13 16:46:59 -04:00
69962b4de5
add test for MSM kspace without periodic boundaries
2020-09-12 11:10:38 -04:00
