5c73befc66
upgrade to MDI 1.4.9
2022-09-07 13:57:20 -06:00
fa6a5068e7
edit README for now
2022-08-31 16:55:28 -06:00
8a06ba415b
update MDI version for CMake
2022-08-30 15:33:53 -06:00
70ad53f125
newest version of MDI
2022-08-30 09:56:22 -06:00
ab7ae9324f
update version of MDI library
2022-08-22 13:15:48 -06:00
de3730d5f3
delete log files for now
2022-08-19 13:18:07 -06:00
9fdc96e0dd
add QE dir
2022-08-10 15:48:53 -06:00
3f54d8eca5
more info on how to build LATTE
2022-08-09 16:42:56 -06:00
83a91a4fab
more debug tests with LATTE
2022-08-05 16:53:13 -06:00
daa5a1837e
retesting of LAMMPS + LATTE
2022-08-05 16:35:49 -06:00
691004509a
standarize use of static methods with MDI, also plugin args
2022-08-05 16:05:36 -06:00
ade64c586e
move to 1.4.2 version of MDI lib
2022-08-05 14:04:16 -06:00
6ff91ec020
add more build info
2022-07-27 13:28:45 -06:00
5904fa954e
new examples/QM/LATTE dir with examples
2022-07-27 13:17:18 -06:00
925196a24f
virial adjustments for MDI stress
2022-07-27 09:38:23 -06:00
10c8a41ad8
Merge branch 'develop' into mdi-tweak
2022-07-25 14:27:41 -06:00
822fae05a2
more edits
2022-07-22 17:47:46 -06:00
f370a9a58a
less debug
2022-07-22 14:23:12 -06:00
fc596c03ec
more docs, less debug
2022-07-22 14:22:34 -06:00
1777f16d13
debug info
2022-07-21 17:03:13 -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
abb27ad1a5
remove debug line
2022-07-20 16:29:24 -06:00
10caba7fe0
more debugging for LATTE engine
2022-07-20 15:57:20 -06:00
3c99a6b5c4
Correctly handle the dependency of pair style (and fix) srp/react on the MC package
2022-07-20 17:01:44 -04:00
d6e8e044df
change what is required/optional for mdi plugin command
2022-07-20 09:55:19 -06:00
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
