fcdd2c5026
prevent memory leaks in pair style tersoff/table
2020-06-18 16:13:02 -04:00
9aee8d41bd
Merge branch 'master' into collected-small-changes
2020-06-15 12:12:45 -04:00
8d5452d653
must use fabs() instead of abs() on floating point values. update cauchystat example logs
2020-06-13 01:39:55 -04:00
497e30af82
fully integrate and update USER-MESONT docs. Add notes about C++ pair style and download of potential files
2020-06-12 09:02:56 -04:00
b9303378ac
move pair style mesocnt from USER-MISC to (upcoming) USER-MESONT package
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the remaining documentation and README files will be updated once USER-MESONT is integrated
2020-06-11 17:41:19 -04:00
72ce9dfacb
add feature to transparently fetch external potential files when a package is installed
2020-06-10 11:25:59 -04:00
1221906ed9
fix whitespace issues
2020-06-09 15:14:49 -04:00
bb5b931d78
Merge remote-tracking branch 'github/master' into add-ECO-DF
2020-06-09 14:55:40 -04:00
89fb194f51
update to fix orient/eco from the authors
2020-06-09 14:55:31 -04:00
ee5e479343
make sure that when unpacking the Nbr struct you convert the index back to the closest image relative to the center atom
2020-06-08 09:33:21 -04:00
2e9859bacf
don't request neighbors of ghosts
2020-06-08 09:29:32 -04:00
c90f303a7a
structs are all public by default
2020-06-08 09:28:43 -04:00
a1afb8e1da
when communicating always communicate global atom ID and convert back
2020-06-06 11:53:50 -04:00
d343d2beb1
whitespace and output fixes.
2020-06-06 11:10:32 -04:00
8a71645a4b
must pass the filename, not file pointer to error message
2020-06-06 10:41:42 -04:00
17306c0469
Merge branch 'master' into add-ECO-DF
2020-06-06 10:37:12 -04:00
4e05eaa811
reduce compiler warnings, use new error class and format options
2020-06-06 10:37:06 -04:00
4832de4a76
add to USER-MISC README file
2020-06-06 10:03:21 -04:00
a42a86c0d2
Remove more c_str()
2020-06-05 12:13:41 -04:00
7df387f7d5
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
cd08dc8425
Simplify by using next_values() helper
2020-06-05 11:57:12 -04:00
cbd4f59d45
updates "add eco df"
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We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.
2020-06-05 14:57:59 +02:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
91e8469389
Update DihedralTable
2020-06-02 19:06:25 -04:00
bb8f6e94d3
Merge pull request #2113 from rbberger/tokenizer
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Refactoring to reduce strtok usage
2020-05-30 21:13:12 -04:00
1984092135
Test to avoid bad delete and Seg Fault
2020-05-29 15:25:05 +02:00
2710a22574
Merge branch 'master' into tokenizer
2020-05-28 07:33:10 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
1329603184
Merge pull request #2019 from z-gong/viscosity
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Fix and compute styles for calculating viscosity with periodic perturbation method
2020-05-04 17:42:31 -04:00
48262fd0a9
Merge pull request #2051 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2020-05-04 10:06:45 -04:00
bed6ad4660
manually incorporate fixes for ave/correlate/long from PR #2066
2020-05-04 08:18:56 -04:00
fa2a6d7c6b
replace legacy preprocessor tests for linux with POSIX compliant ones
2020-05-03 01:04:52 -04:00
d5b9948129
extend FreeBSD preprocessor checks to other BSD flavors
2020-05-03 01:00:01 -04:00
795e2cb133
recover compilation of fix imd on FreeBSD
2020-05-02 16:04:01 -04:00
d382db1c76
Merge pull request #2015 from jvita/fix-spline-meam-binning
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Fix spline meam binning
2020-04-30 20:55:49 -04:00
ac45befbb6
Pre-compute 1/h and store
2020-04-30 12:57:59 -05:00
0b02108ba1
add add check to refuse running with 2d systems and document it.
2020-04-30 12:46:16 -04:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
681878aa24
Merge branch 'master' into viscosity
2020-04-28 17:11:04 -04:00
0a96a8c3a5
make check for running under hybrid/overlay compatible with suffix styles
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also improve error message
2020-04-24 21:23:21 -04:00
0545de5137
clean up comments in fix_accelerate_cos.h
2020-04-24 20:23:14 +02:00
cf702c4b1a
fixed a type in README
2020-04-24 20:20:49 +02:00
9266c74370
move fix_accelerate_cos and compute_viscosity_cos to USER-MISC
2020-04-24 15:30:20 +02:00
1a286d5722
Fix repeat of same bug
2020-04-22 16:14:11 -05:00
2493987875
Fix binning bug
2020-04-22 14:33:20 -05:00
dcc074215d
fix inconsistent memory allocate/free
2020-04-20 06:04:33 -04:00
80311891f1
Merge pull request #1874 from akohlmey/generalize-box-change-detect
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Refactor handling of box change information from fixes
2020-04-15 11:14:45 -04:00
209a3fde71
use MY_PI everywhere, not M_PI.
2020-04-13 12:02:53 -04:00
164bf1b60e
Merge pull request #1883 from evoyiatzis/master
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Coulomb pair style with smeared out charges (coul/slater)
2020-03-18 20:52:47 -04:00
