4af0714a8c
Update the 'kim param' interface
...
Remove the dependency to 'kim init'. To get/set the parameter
values, pair style must be assigned. Must use 'kim interactions'
or 'pair_style kim' before 'kim param get/set'
2021-02-23 06:12:08 -06:00
21a78d8031
Corect the function name in lower case
2021-02-23 06:12:08 -06:00
9fc0753cef
correct the reference to kim command
2021-02-23 06:12:08 -06:00
40e8f01aa6
correct the reference to kim command
2021-02-23 06:12:08 -06:00
0fdaf58610
correct the reference to kim command
2021-02-23 06:12:08 -06:00
a254d5b480
minor correction
2021-02-23 06:12:08 -06:00
aefd965065
update the intro for the kim command
2021-02-23 06:12:07 -06:00
0e46551632
Remove the old command interface and update the kim command as the only one
2021-02-23 06:12:07 -06:00
4cd42093a0
fixed the correct models for extra tests and update the command interface
2021-02-23 06:12:07 -06:00
3b9cbe4361
Update the kim command doc
...
Update the document with the latest interface changes. Replace the
discontinued models in the examples with the correct models. Test all
provided examples and fix the mistakes in them.
2021-02-23 06:12:07 -06:00
29926c4f71
update kim command unittests with extra test cases for kim param command
2021-02-23 06:12:07 -06:00
c139adf95b
Fix the index for get argument and correct the string variable format
2021-02-23 06:12:07 -06:00
21a60235eb
Fix a wrong indexing for optional explicit argument
2021-02-23 06:12:06 -06:00
a73f6f58ad
Extra check to prevent illegal neighbor request esp, in unit conversion mode
2021-02-23 06:12:06 -06:00
ab05e9f5c1
update the log files for the kim command examples
2021-02-23 06:11:54 -06:00
8f55701da8
adding 'kim query' command examples
2021-02-12 08:03:32 -06:00
90e748aa5c
Update the 'kim query' unittest
...
Update the unittest with the latest extension.
Replace the discontinued model of
`EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000`
and replace it with the identical version,
`EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
2021-02-12 08:03:32 -06:00
7c102a6096
Extend the 'kim query' command
...
Extend the 'kim query' command to get all available models meeting
certain requirements. To query for KIM models the query function
is `get_available_models`. Now, the 'kim query' works with the `model`
argument and can also be used with no 'kim init' call requirement.
2021-02-12 08:03:32 -06:00
12a9b6165a
remove old log files
2021-02-12 08:03:32 -06:00
10a48f18d0
update kim command examples
2021-02-12 08:03:21 -06:00
6769ded03c
update the unittests with the latest interface changes
2021-02-12 06:16:34 -06:00
7d7c433fd7
update the error messages to 'kim query' and clean up the code
2021-02-12 06:16:33 -06:00
a859643bac
update the error messages to 'kim property' and clean up the code
2021-02-12 06:16:33 -06:00
2d9dcf4e8d
clean up and add extra space after comma
2021-02-12 06:16:33 -06:00
265650d97c
update the error messages to 'kim param' and clean up the code
2021-02-12 06:16:33 -06:00
98e734845e
clean up and add extra space after comma
2021-02-12 06:16:33 -06:00
e5efe21d90
update the error messages to 'kim interactions' and clean up the code
2021-02-12 06:16:33 -06:00
c36a52a8f9
clean up and add extra space after comma
2021-02-12 06:16:33 -06:00
c3393cfc4b
update the error messages to 'kim init' and clean up
2021-02-12 06:16:32 -06:00
dac21e5c76
using unique_ptr to prevent memory leak
2021-02-12 06:16:32 -06:00
0c5b3bc611
clean up and remove unnecessary comments
2021-02-12 06:16:32 -06:00
856c9064fb
prototype implementation for KIM wrapper command by @akohlmey
2021-02-12 06:16:19 -06:00
45ba0bd313
refactor kim commands by @akohlmey
2021-02-12 06:15:06 -06:00
a742935817
change version strings to 10 Feb 2021
2021-02-12 06:15:06 -06:00
bd547a3c42
Step version strings for next patch release
2021-02-12 06:15:05 -06:00
d83827508f
use neighbor->nrequest to be safer, since neighbor->nlist may be larger
2021-02-12 06:15:05 -06:00
258452d1d4
whitespace
2021-02-12 06:15:05 -06:00
7da64cba89
fix issues with multiple uses of create_bonds command
2021-02-12 06:15:05 -06:00
11d99d9513
Merge pull request #2545 from akohlmey/citation-refactor
...
Refactor citation handling in LAMMPS
2021-02-10 18:19:21 -05:00
f8a5991416
rearrange output a little bit
2021-02-10 17:43:18 -05:00
6adcb4f5b9
Merge pull request #2594 from lammps/voigt-doc
...
Voigt documentation
2021-02-10 15:08:11 -05:00
95a4ac157b
update a few more comments
2021-02-10 14:27:17 -05:00
006de01c05
update false positives list for spell checking
2021-02-10 12:20:04 -05:00
6c1f1df7e2
Merge pull request #2592 from akohlmey/fix-python-issues
...
Fix a few python module/interface issues with python2.x
2021-02-10 12:02:19 -05:00
5fecd9ed72
more Voigt clarifications
2021-02-10 09:58:53 -07:00
761527e563
clarified Voigt ordering and non-Voigt ordering for virial[6]
2021-02-10 09:55:28 -07:00
11341a5b66
enforce documented Python version requirement for MLIAP with Python
2021-02-10 08:57:14 -05:00
bbb355b1f5
check error status of calls to Python and if they failed print error and terminate
2021-02-10 00:29:39 -05:00
2dd3b368cd
do not install mliap python support for python 2.x
2021-02-09 20:57:08 -05:00
fff1c0c9a7
rename numpy.py to numpy_wrapper.py to avoid lookup conflicts with python2.7
2021-02-09 20:56:33 -05:00
