382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
5ddeb45c0a
whitespace
2020-12-17 09:25:54 -05:00
b36363e0fb
Merge pull request #2505 from akohlmey/collected-small-changes
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Collected small changes
2020-12-16 23:24:07 -05:00
df58a1fc5f
Update the eflag_global & eflag_atom
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Update the eflag_global & eflag_atom use based on
the flag use in LAMMPS.
2020-12-15 15:22:24 -06:00
acce3c265a
use C++ string operations
2020-12-13 00:00:15 -05:00
0f27ba34b0
whitespace
2020-11-30 13:33:09 -05:00
bddbc516b5
Merge branch 'master' into collected-small-changes
2020-11-29 12:26:30 -05:00
3601be6ceb
Update the list of include statements, for classes derived from Pointers
2020-11-26 10:40:17 -06:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
9d7319dd2b
whitespace fixes
2020-11-25 16:51:41 -05:00
519fbcbc01
Correct the KIM objects names to be consistent, and fix their white spaces
2020-11-23 08:44:36 -06:00
15ee87fc12
Set the identity of the Log object
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Set the identity of the Log object associated with different KIM
objects.
2020-11-23 08:44:35 -06:00
883c665168
Add the missing headers
2020-11-23 08:44:35 -06:00
7f6089e259
Clean up the interface, update the error messages, remove sstream and update to use the fmt::format, update the headers
2020-11-23 08:44:35 -06:00
bb77f294e8
Update the KIM_SupportStatus WARNING message to only appear on master node
2020-11-23 08:44:35 -06:00
b0d2e4c135
Update the vflag_atom based on the intended use in LAMMPS
2020-11-23 08:44:31 -06:00
3f31c69216
Update the vflag_atom based on the intended use in LAMMPS
2020-11-23 08:33:19 -06:00
a40301bc21
Clean up the interface, remove sstream and update to use the fmt::format, update the headers, remove the unnecessary echo function
2020-11-17 11:15:54 -06:00
86d3761ec5
Remove the unnecessary echo function
2020-11-17 11:14:56 -06:00
90b06781db
Remove the unnecessary if condition and update the echo
2020-11-17 09:33:46 -06:00
56bf60dd9e
Clean up and update to use fmt::format when possible
2020-11-17 08:36:42 -06:00
fc140af115
Add the missing header file, and remove unnecessary fclose
2020-11-17 08:27:18 -06:00
4e2a1efdf9
Fix the white space and indentation
2020-11-17 08:19:35 -06:00
5157b8216a
Merge branch 'kim' into kim_improvement
2020-11-11 05:42:12 -06:00
355ddce286
Update the vflag_atom based on the intended use in LAMMPS
2020-11-11 05:36:48 -06:00
420b0c4a22
Update the error message
2020-11-10 19:14:33 -06:00
47be98ca77
Adding the missing header file
2020-11-10 19:13:53 -06:00
39c5f63a0d
Remove the unnecessary delimiter and fix the code accordingly
2020-11-10 16:49:58 -06:00
03d090c860
Replace tabs with white spaces, correct the indentation, header inclusion, formatting
2020-11-10 16:48:56 -06:00
98fb095ae9
Update the kim_query
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-Clean up the interface and remove the unnecessary function.
-Update the error messages to be more expressive in case of a mistake.
-Update the interface and remove the strtok to be compliant with LAMMPS.
Now, kim_query can also be used with LAMMPS variable replacement, where
the variable is a LAMMPS variable string without quotation marks around it.
2020-11-10 16:18:40 -06:00
884acd34e5
Clean up the interface and remove the unnecessary function
2020-11-10 16:18:31 -06:00
ce5f7b76e8
Remove the error message end dots to be compliant with LAMMPS
2020-11-06 15:42:21 -06:00
8698d6661a
minor clean up
2020-11-06 15:14:52 -06:00
24dff7f136
Fix the KIM_SET_TYPE_PARAMETERS routine
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This fix prevents the failure when the commented line does not start from
char 0. It trims anything from '#' onward and if the line is blank continue
to the next line.
2020-11-06 15:11:10 -06:00
5b4de087dd
Clean up the code and improving the error messages
2020-11-06 15:09:41 -06:00
720b569790
Clean up the code and improving the error messages
2020-11-06 12:16:16 -06:00
db809d6556
Improving the error message in case of failure
2020-11-06 09:28:13 -06:00
6cb2795de6
Improving the error message in case of failure
2020-11-06 09:27:56 -06:00
2777e690f0
clean up the code, and remove unnecessary else conditions
2020-11-05 14:19:48 -06:00
c7b02b5bb2
Fix a bug in pair_kim for per-atom virial
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This results in wrong computation of stress/atom in LAMMPS. The
issue happens after the PR #1704 , where the `vflag_atom` is updated
from `vflag_atom = vflag / 4;` to `vflag_atom = vflag & 4;` and
causes paasing the wrong pointer to the KIM-API.
2020-11-05 14:12:42 -06:00
86f8b566f0
eliminate TABs
2020-10-27 00:39:52 -04:00
5c98eeec1b
remove strtok dependency
2020-10-23 11:25:35 -04:00
cfbeaad112
updates to kim_interactions to generalize interpretor for smspec.edn (logic to allow variants for aperiodic vs periodic simulations
2020-10-22 15:05:07 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
