18091f15e0
Merge branch 'master' into collected-small-changes
2020-10-14 13:11:30 -04:00
2026636f72
overview description for the unit test folders
2020-10-13 22:00:10 -04:00
acbb54d35f
tweak testing and add at test run for history expansion
2020-10-13 21:32:48 -04:00
f003a6c536
implement a test prototype for the LAMMPS shell
2020-10-13 20:36:24 -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
ed885847a3
expose document and test more atom style property flags
2020-10-12 20:24:21 -04:00
24cec51e85
add tests for using python invoke and python style variables
2020-10-12 06:17:16 -04:00
6cda1e16ae
add test program template for testing the PYTHON package
2020-10-12 02:40:02 -04:00
471acb2ef8
add unit tests for added APIs
2020-10-09 07:16:34 -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
1ee9e4eabd
Merge branch 'master' into progguide-axel
2020-10-06 17:11:47 -04:00
80a054471d
Merge branch 'progguide-updates' into progguide-richard
2020-10-05 19:31:03 -04:00
22cca93603
Add tests for neighbor list API
2020-10-05 17:34:08 -04:00
6933233c56
add tests for the new library APIs
2020-10-05 13:43:11 -04:00
b57c8f6b77
Add tests for LAMMPS exceptions in Python
2020-10-02 16:53:41 -04:00
a9b27caf17
Merge branch 'master' into progguide-axel
2020-09-30 19:57:20 -04:00
c626208c80
avoid failure with Intel compilers
2020-09-27 19:05:58 -04:00
26ad664079
Avoid string duplication and remove memory leak
2020-09-25 13:44:28 -04:00
0951fea738
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2020-09-20 19:20:42 -04:00
7d07d04989
Use correct library for unit test if LAMMPS_MACHINE_NAME is set
2020-09-20 17:52:24 -04:00
54b9e60dd0
reformat
2020-09-20 14:06:40 -04:00
774bffe623
relax result precision requirement somewhat
2020-09-20 13:57:04 -04:00
61ce73273b
Add missing -u flag for unbuffered PyLammps tests
...
Addresses issue #2380
2020-09-19 23:07:13 -04:00
67aeb7a5e5
Merge branch 'move-version-to-lammps' into collected-small-changes
2020-09-19 16:17:01 -04:00
9c0808e95a
update unit tests for move of version string location
2020-09-19 15:00:03 -04:00
6dda562501
skip over uninitialized and internal variables. correctly identify all kinds of boolean values
2020-09-18 23:40:31 -04:00
9cdde97863
correct test logic
2020-09-18 22:37:54 -04:00
e1397b9a88
Merge branch 'master' into collected-small-changes
2020-09-18 16:11:47 -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
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
0522e3d7b6
a few more unittest tweaks
2020-09-17 11:11:44 -04:00
00641f9f24
relax epsilon a little for passing cross-platform tests
2020-09-17 11:01:59 -04:00
5dacfc47ca
Change return type of lammps.get_natoms to int
...
Closes PR #2370
2020-09-17 10:57:49 -04:00
e2fc70da62
Merge branch 'master' into collected-small-changes
2020-09-17 06:51:21 -04:00
b9919b72d7
make MSM test w/o PBC run faster
2020-09-16 23:36:17 -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
