9b78426eba
Merge pull request #2703 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2021-04-09 22:20:35 -04:00
96f59a58d3
be a little more paranoid about avoiding memory leakage
2021-04-09 21:53:18 -04:00
7a2910f05f
must have num == 2 for getenv style variables
2021-04-09 21:44:34 -04:00
552d13b9e4
print message only on MPI rank 0
2021-04-09 21:43:02 -04:00
c16e4f241f
replace "leaky" call to putenv() with setenv() on non-windows platforms
2021-04-09 20:37:01 -04:00
a69c5a5cae
fix bugs in shell putenv and getenv style variables. add more unit tests.
2021-04-09 20:19:04 -04:00
e5ee210f58
Make dump atom/gz, atom/zstd compatible to 'buffer no' option
2021-04-09 18:02:55 -04:00
242881af55
Make dump custom/gz, custom/zstd compatible to 'buffer no' option
2021-04-09 17:46:59 -04:00
234c755507
Add missing types in dump local
2021-04-09 17:21:33 -04:00
511f64fde4
Update dump custom/gz
2021-04-09 16:36:30 -04:00
c17ee12989
Update dump xyz/gz
2021-04-09 15:57:17 -04:00
eb3cddb028
Update docs to include format support in dump local variants
2021-04-09 15:46:18 -04:00
cf41ea6faf
Update dump local and local/gz
2021-04-09 15:42:28 -04:00
d19cd8fb11
Fix test
2021-04-09 14:49:45 -04:00
dc71d80306
Add dump local tests
2021-04-09 14:49:07 -04:00
5c9a5ba8ac
Add missing code to allow customized formatting in dump local
2021-04-09 14:48:38 -04:00
e0e031aa43
Correct dump_modify example in docs
2021-04-09 13:38:18 -04:00
77de0273be
Fix typo
2021-04-09 12:37:14 -04:00
2682663df6
Use GzFileWriter in dump cfg/gz
2021-04-09 11:41:45 -04:00
ded22bf8bc
Minor changes to dump_atom_gz/dump_atom_zstd
2021-04-09 11:36:10 -04:00
7b53ce572c
Merge branch 'master' into compress_package
2021-04-09 10:58:39 -04:00
08471cb88e
update path to updated log file
2021-04-09 10:29:36 -04:00
b6b101f29a
update melt example to use velocity with loop geom for consistent velocities
2021-04-09 09:54:47 -04:00
d507c57c8a
add missing zeroing of the torque array, reformat code
2021-04-09 09:45:09 -04:00
97977e3e68
incorrect check for additional argument in pair_modify nofdotr
2021-04-09 09:44:23 -04:00
924a331342
avoid uninitialized data usage reported by coverity scan
2021-04-09 09:08:39 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
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update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
4c23ecfd4f
error out on special atom styles
2021-04-09 00:47:22 -04:00
de158c40ad
add support for torque
2021-04-09 00:38:58 -04:00
f2039b5667
add hybrid/scaled pair style to summary tables
2021-04-09 00:36:29 -04:00
73a33abb44
add unit test for hybrid/scaled
2021-04-09 00:32:06 -04:00
ae27d3bf4c
add support for single() and read/write_restart()
2021-04-09 00:31:43 -04:00
8ed6d80b85
first working version, forces only, no restart
2021-04-08 21:25:38 -04:00
a441c7b379
simplify hybrid coeff parsing. check for number is already done with conversion
2021-04-08 17:44:13 -04:00
c660dcefd2
add minimal framework for pair style hybrid/scaled
2021-04-08 17:42:32 -04:00
0aee75857a
Eliminated doc build warnings
2021-04-08 14:09:19 -06:00
a39dc9f9b2
Added minimal info on downloading and building PACE library
2021-04-08 13:36:04 -06:00
22a337b393
Updated READMEs in lib/pace and src/USER-PACE
2021-04-08 13:00:20 -06:00
2d19282961
reorder include statements in RIGID package
2021-04-08 13:45:37 -04:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
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update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
492ddbbcfa
simplify
2021-04-08 09:32:24 -04:00
74a3796418
avoid ambiguous precedence through using parentheses. update unit test reference
2021-04-08 09:29:18 -04:00
ac5bd8a4f7
correct the description of how the F dot r contributions are computed
2021-04-08 08:44:18 -04:00
73ee7805dc
remove GPL3 license terms from src/USER-PACE/pair_pace.*
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delete lib/pace/CMakeLists.txt
2021-04-08 12:13:33 +02:00
d22d6ad45d
cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces)
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lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
2021-04-08 11:52:49 +02:00
1ca38db9df
simplify and avoid temporary buffers when piping to/from gzip
2021-04-07 23:26:21 -04:00
a84ac392a3
silence compiler warnings
2021-04-07 23:25:22 -04:00
c9742056d8
Merge pull request #2701 from akohlmey/next_lammps_version
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Step version strings for next patch release
2021-04-07 19:39:52 -04:00
8a233a5ec7
add unit test reference data for USER-PACE
2021-04-07 19:30:38 -04:00
f6f383bf99
add .gitignore file to lib/pace folder
2021-04-07 19:29:22 -04:00
