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568 Commits

Author SHA1 Message Date
Axel Kohlmeyer c7a10050c2
Merge pull request #2439 from akohlmey/collected-small-changes 
Collected small changes for the next release
 2020-10-22 17:23:49 -04:00
Axel Kohlmeyer a14b38ce21
avoid bell 2020-10-21 22:23:45 -04:00
Axel Kohlmeyer bb32cbc223
add a few more tests for the lammps-shell 2020-10-21 22:07:38 -04:00
Axel Kohlmeyer ac6f85f8be
make expansion of internal command unambiguous 2020-10-21 21:14:53 -04:00
Axel Kohlmeyer adf74b3a22
use https://lammps.sandia.gov based URLs consistently 2020-10-21 16:45:30 -04:00
Axel Kohlmeyer 18091f15e0
Merge branch 'master' into collected-small-changes 2020-10-14 13:11:30 -04:00
Axel Kohlmeyer 2026636f72
overview description for the unit test folders 2020-10-13 22:00:10 -04:00
Axel Kohlmeyer acbb54d35f
tweak testing and add at test run for history expansion 2020-10-13 21:32:48 -04:00
Axel Kohlmeyer f003a6c536
implement a test prototype for the LAMMPS shell 2020-10-13 20:36:24 -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
Axel Kohlmeyer ed885847a3
expose document and test more atom style property flags 2020-10-12 20:24:21 -04:00
Axel Kohlmeyer 24cec51e85
add tests for using python invoke and python style variables 2020-10-12 06:17:16 -04:00
Axel Kohlmeyer 6cda1e16ae
add test program template for testing the PYTHON package 2020-10-12 02:40:02 -04:00
Axel Kohlmeyer 471acb2ef8
add unit tests for added APIs 2020-10-09 07:16:34 -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 1ee9e4eabd
Merge branch 'master' into progguide-axel 2020-10-06 17:11:47 -04:00
Axel Kohlmeyer 80a054471d
Merge branch 'progguide-updates' into progguide-richard 2020-10-05 19:31:03 -04:00
Richard Berger 22cca93603
Add tests for neighbor list API 2020-10-05 17:34:08 -04:00
Axel Kohlmeyer 6933233c56
add tests for the new library APIs 2020-10-05 13:43:11 -04:00
Richard Berger b57c8f6b77
Add tests for LAMMPS exceptions in Python 2020-10-02 16:53:41 -04:00
Axel Kohlmeyer a9b27caf17
Merge branch 'master' into progguide-axel 2020-09-30 19:57:20 -04:00
Axel Kohlmeyer c626208c80
avoid failure with Intel compilers 2020-09-27 19:05:58 -04:00
Richard Berger 26ad664079
Avoid string duplication and remove memory leak 2020-09-25 13:44:28 -04:00
Axel Kohlmeyer 0951fea738
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2020-09-20 19:20:42 -04:00
Richard Berger 7d07d04989
Use correct library for unit test if LAMMPS_MACHINE_NAME is set 2020-09-20 17:52:24 -04:00
Axel Kohlmeyer 54b9e60dd0
reformat 2020-09-20 14:06:40 -04:00
Axel Kohlmeyer 774bffe623
relax result precision requirement somewhat 2020-09-20 13:57:04 -04:00
Richard Berger 61ce73273b
Add missing -u flag for unbuffered PyLammps tests 
Addresses issue #2380
 2020-09-19 23:07:13 -04:00
Axel Kohlmeyer 67aeb7a5e5
Merge branch 'move-version-to-lammps' into collected-small-changes 2020-09-19 16:17:01 -04:00
Axel Kohlmeyer 9c0808e95a
update unit tests for move of version string location 2020-09-19 15:00:03 -04:00
Axel Kohlmeyer 6dda562501
skip over uninitialized and internal variables. correctly identify all kinds of boolean values 2020-09-18 23:40:31 -04:00
Axel Kohlmeyer 9cdde97863
correct test logic 2020-09-18 22:37:54 -04:00
Axel Kohlmeyer e1397b9a88
Merge branch 'master' into collected-small-changes 2020-09-18 16:11:47 -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 ab6b69d6bd
Add documentation and better autodetect 2020-09-17 16:39:19 -04:00
Richard Berger c06d5f7fb7
Fix type cast 2020-09-17 16:37:25 -04:00
Richard Berger 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
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
Richard Berger 706a898163
Merge remote-tracking branch 'origin/master' into python_interface_guide 2020-09-17 12:08:12 -04:00
Richard Berger 9fa43b8b12
Skip Numpy tests if not installed 2020-09-17 12:03:36 -04:00
Axel Kohlmeyer 0522e3d7b6
a few more unittest tweaks 2020-09-17 11:11:44 -04:00
Axel Kohlmeyer 00641f9f24
relax epsilon a little for passing cross-platform tests 2020-09-17 11:01:59 -04:00
Richard Berger 5dacfc47ca
Change return type of lammps.get_natoms to int 
Closes PR #2370
 2020-09-17 10:57:49 -04:00
Axel Kohlmeyer e2fc70da62
Merge branch 'master' into collected-small-changes 2020-09-17 06:51:21 -04:00
Axel Kohlmeyer b9919b72d7
make MSM test w/o PBC run faster 2020-09-16 23:36:17 -04:00
Axel Kohlmeyer b176cdf28c
remove trailing whitespace 2020-09-16 18:18:53 -04:00
Axel Kohlmeyer a8a9fb6eb8
adapt unit test for Jacobi class 2020-09-16 18:17:23 -04:00
Richard Berger 12582edfb7
Add numpy.extract_atom_darray test 2020-09-16 18:04:45 -04:00