4e5604daef
Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
2022-08-30 16:07:10 +02:00
ec4c458c7e
add Pair::extract_atom() method
2022-07-29 10:54:42 -06:00
842b5b365e
doc page clarifications
2022-07-28 17:12:31 -06:00
b8f4efcb6a
pre-existing bug fix for delay option with dump computes for pe/virial
2022-07-28 16:53:39 -06:00
4de0944f8b
streamlined string ops
2022-07-28 15:24:58 -06:00
a4f4efcea0
fix a couple typos and alphabetizing error
2022-07-28 13:31:58 -06:00
348feddcb6
new fix pair and dump_modify skip commands
2022-07-28 12:45:20 -06:00
f039c00442
add dump skip option
2022-07-27 17:13:46 -06:00
48aa9cf7ba
Merge pull request #3359 from akohlmey/correct-misc-mc-depend
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Add package dependency handling for pair style srp/react
2022-07-21 14:39:23 -04:00
16e85a9f89
Merge pull request #3360 from akohlmey/update-linalg
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Add missing functions for LATTE to linalg library
2022-07-21 13:09:56 -04:00
c8cc2b1b24
update to LAPACK version 3.10.1
2022-07-21 08:41:44 -04:00
11c46a6e90
correct dangling and inconsistent links to sphinx homepage and rst docs
2022-07-21 08:19:39 -04:00
1f4447d1cd
add USE_INTERNAL_LINALG to workaround passing BLAS/LAPACK settings to external projects
2022-07-21 05:42:23 -04:00
bf65b4720f
add more BLAS/LAPACK functions to support LATTE package
2022-07-21 05:20:11 -04:00
3c99a6b5c4
Correctly handle the dependency of pair style (and fix) srp/react on the MC package
2022-07-20 17:01:44 -04:00
6f7839a516
Merge pull request #3355 from akohlmey/python-lookup-consistency
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Improve consistency in Python interpreter and libraries lookup in CMake
2022-07-20 11:51:22 -04:00
5eec9da8fe
make search for python libraries consistent with search for python interpreter
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- apply same semantics of selecting the interpreter than the main cmake script
- make certain that we search for the interpreter first
- when searching for the library find the version matching the interpreter
- error out when library version and interpreter version does not match
2022-07-19 13:28:43 -04:00
b655088657
adjust search for python interpreter so it is consistent with manual
2022-07-19 13:26:50 -04:00
ed73c21a21
Set path to python interpreter when running in a virtual environment
2022-07-19 13:25:05 -04:00
9061be98c2
Merge pull request #3349 from akohlmey/collected-small-changes
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Collected small changes
2022-07-18 16:39:42 -04:00
0ac8dce7b4
strip off -pendantic-errors flag when compiling with nvcc_wrapper to fix error compiling ML-PACE
2022-07-18 14:01:32 -04:00
3685d6974a
reorder initializers to silence compiler warning
2022-07-18 14:01:18 -04:00
7232261cea
correct unit tests for dump local
2022-07-17 12:15:44 -04:00
34cb0b7047
add support for dump_modify colname to dump local
2022-07-17 11:46:19 -04:00
a9c072488a
fix cut-n-paste error and improve error message
2022-07-17 11:42:28 -04:00
e856bb2364
silence static code analysis warnings about integer overflows
2022-07-16 10:26:57 -04:00
6689a20754
clarify
2022-07-16 10:26:57 -04:00
34aca71258
disallow use of variable functions vdisplace(), swiggle(), and cwiggle() with fix dt/reset
2022-07-16 10:26:56 -04:00
d51069b363
fix cut-n-paste typo
2022-07-16 10:26:56 -04:00
51e3428286
add false positive
2022-07-16 10:26:56 -04:00
9e1685211b
allow ramp(x,y) to be used in between runs (returning x) and avoid division by zero on run 0
2022-07-16 10:26:56 -04:00
a829d607ce
work around issues with Intel compilers compiling the GPU package
2022-07-16 10:26:56 -04:00
beebaea160
Merge pull request #3350 from lammps/doc-page-dump-style-table
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add a table with list of dump styles
2022-07-16 06:45:04 -04:00
db9731bf3b
also index dump styles
2022-07-15 22:58:49 -04:00
b28f8bc70e
add missing index entries for dump style
2022-07-15 21:23:26 -04:00
698d3b06a5
update style checker script to also check dump styles
2022-07-15 21:23:08 -04:00
f478ca3b4d
Merge pull request #3337 from vpalkar/pair-srp-react
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Adding pair style srp/react
2022-07-15 18:59:49 -04:00
c8ca8fb2d6
properly integrate the new file into the document toctree
2022-07-15 17:51:36 -04:00
151a7f7039
Merge pull request #3336 from MolSSI-MDI/mdi_fix
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Minor improvements and bugfixes to the mdi/qm fix
2022-07-15 16:57:18 -04:00
f36653caeb
add a table with list of dump styles
2022-07-15 14:47:45 -06:00
3761cff688
Merge pull request #3331 from jrgissing/bond/react-bugfixes
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Bond/react bugfixes
2022-07-15 16:18:30 -04:00
2f3115372d
Remove debug lines from fix_mdi_qm.cpp
2022-07-15 20:00:44 +00:00
a393569083
Merge pull request #3343 from yskmiyazaki/style-sdk-update
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Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
2022-07-15 14:54:41 -04:00
70eec9a55c
Merge pull request #3339 from jtclemm/patch_contact_atom
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Redoing groups in compute contact/atom
2022-07-15 14:47:03 -04:00
8b1734d4c3
whitespace
2022-07-15 12:18:15 -04:00
897d9de2ed
whitespace
2022-07-15 12:16:15 -04:00
d05c4b529a
Add natoms check to mdi/qm fix
2022-07-15 15:22:07 +00:00
4c7825e5c7
Inverting if statements
2022-07-15 09:20:07 -06:00
93e165abf9
Merge pull request #3346 from AkosSeres/develop
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Fix bug in vtk dump
2022-07-15 04:25:40 -04:00
5b0313f758
cosmetic
2022-07-14 19:13:49 -04:00
