55dc5216a0
Revert "update googletest"
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googletest compilation breaks on CentOS7 with native compilers
thus we are going back to version 1.10 (for now).
This reverts commit c6d950d35e
2021-06-21 16:36:24 -04:00
ddc596170e
Merge pull request #2803 from akohlmey/collected-small-changes
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Collected small changes
2021-06-21 12:59:16 -04:00
f59273fb09
Merge pull request #2796 from macstein/mliap_so3_ver2
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Add support for SO3 descriptor to MLIAP package
2021-06-21 11:03:11 -04:00
72221238d6
correct indentation
2021-06-21 09:45:35 -04:00
2624e3fd8f
add unit test for pair style rann
2021-06-20 22:14:06 -04:00
3a079c666c
fix bug when reading masses
2021-06-20 22:13:47 -04:00
a4c8650d2a
plug memory leaks in USER-PACE
2021-06-20 21:29:49 -04:00
651772e6fa
spelling
2021-06-20 15:51:38 -04:00
0ce9d147a4
fix typo
2021-06-20 15:50:07 -04:00
e8f1a7a182
silence compiler warnings
2021-06-19 21:30:22 -04:00
15033d59e6
reorder package details paragraphs, fix broken reference to plumed
2021-06-19 20:37:29 -04:00
b3c3714e7d
pair style bop is not compatible with hybrid styles and multi-cutoff
2021-06-18 23:39:42 -04:00
94ff9d1796
add missing word
2021-06-18 23:39:09 -04:00
eef68062dd
Merge branch 'master' of github.com:joeweaver/lammps into collected-small-changes
2021-06-18 06:53:21 -04:00
2a15276005
Fix omitted word typo
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Very minor edit. Not sure if a fork and PR is the way you'd prefer edits or if I should've just filed an issue/sent an email.
2021-06-18 11:17:37 +01:00
6a07942428
Merge pull request #2802 from tc387/charge-regulation-update
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Added variable pH support and fixed Ewald self-energy updating
2021-06-17 23:02:14 -04:00
396b426cd1
reformat
2021-06-17 16:30:49 -04:00
af802d18d1
update gcc preset to include gfortran
2021-06-17 13:33:33 -04:00
1225dda3ad
update MathJax to version 3.2.0
2021-06-17 10:57:15 -04:00
4b83439eeb
reformat and modernize
2021-06-17 10:35:35 -04:00
a90a48c038
update ASPHERE box/srd example
2021-06-17 10:35:07 -04:00
5a511c2e92
whitespace
2021-06-17 09:56:14 -04:00
45048a7384
silence compiler warnings, remove dead code, simplify
2021-06-16 13:57:13 -04:00
b7e059126a
silence compiler warnings
2021-06-16 13:47:23 -04:00
e207896632
silence compiler warnings, simplify
2021-06-16 13:18:32 -04:00
9eefa39201
silence compiler warnings
2021-06-16 13:17:25 -04:00
afdca31d01
reformat
2021-06-16 08:40:40 -04:00
1bb9fb2819
changed natoms to nlocal
2021-06-15 10:55:17 -07:00
6b56177e48
small updated to variable description in fix_charge_regulation.rst
2021-06-15 10:44:45 -05:00
d88577f44b
whitespace
2021-06-15 10:52:07 -04:00
03d8ae04bd
simplify
2021-06-15 10:48:19 -04:00
f380f8915f
Merge branch 'master' into charge-regulation-update
2021-06-15 10:45:26 -04:00
63f9590b0e
keep track of memory use. use bigint in some cases to avoid overflows.
2021-06-15 07:00:17 -04:00
73d97241f2
simplify large memory use explanation
2021-06-15 06:58:42 -04:00
48c2ed2430
remove trailing whitespace
2021-06-15 06:57:46 -04:00
a0e0f5e1bd
Update pair_mliap.rst
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added note regarding SO3 pre computations and array size.
2021-06-14 23:49:44 -07:00
80964619c8
add documentation for pair_mliap regarding so3 and nn
2021-06-14 22:59:30 -07:00
ce79622897
Merge pull request #2798 from akohlmey/collected-small-changes
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Collected small changes
2021-06-14 20:20:34 -04:00
a4a7fc353c
Added variable pH support and fixed Ewald self-energy updating
2021-06-14 18:55:38 -05:00
ec0f47642a
delete old log files
2021-06-14 11:44:05 -07:00
6a4420ba5c
updated log files from the latested run
2021-06-14 11:40:45 -07:00
97799eabaf
added contributing author
2021-06-14 10:57:27 -07:00
480fd39342
OpenMP suppression updates
2021-06-13 22:34:06 -04:00
b105abde1f
make memory management more consistent and move declarations to base classes
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this change reduced some code redundancy and consolidates memory management.
- pointers are initialized to null and deleted where they are declared
- pointers are deleted/destroyed before created/allocated
- memory usage is reported where pointers are declared
This makes it easier to follow flow of control and avoids memory leaks
2021-06-13 22:31:35 -04:00
3f83c6f96a
move coeffelem declaration to base class and avoid memory leak
2021-06-13 19:10:07 -04:00
3f2834b997
fix new/delete mismatch bugs
2021-06-13 18:58:43 -04:00
14ca95026f
begin documentation for SO3 MLIAP descriptor
2021-06-13 18:29:36 -04:00
e99e2ead68
update valgrind suppressions for newer GCC compilers
2021-06-13 18:28:42 -04:00
9c385a98af
small tweaks and reformat
2021-06-13 18:06:40 -04:00
2ca0a4df98
add unit test for MLIAP SO3 descriptor
2021-06-13 17:45:00 -04:00
