b57c8f6b77
Add tests for LAMMPS exceptions in Python
2020-10-02 16:53:41 -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
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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
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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
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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
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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
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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
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
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Make memory usage reporting consistent
2020-09-15 14:21:07 -04:00
b5832191d8
Merge pull request #2364 from akohlmey/force-test-bugfix
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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
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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
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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
