8f773be2d6
must open files for xtc dump in binary mode
2022-06-06 15:01:25 -04:00
dcbc5256fa
additional OpenMP suppressions for newer GCC
2022-06-05 12:37:03 -04:00
b338781f88
cosmetic
2022-06-05 06:52:15 -04:00
b0d2cc3052
we can build a plugin instead
2022-06-04 19:23:32 -04:00
3af9546b94
provide README files with pointers to the developer info for plugins
...
also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
2022-06-04 11:49:33 -04:00
a232bd3302
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
2022-06-04 10:59:25 -04:00
3beb071d38
make plugin compilation settings with MSVC consistent and more compile specific
2022-06-04 05:15:14 -04:00
0dc486c90b
fix bug introduced during stringification
2022-06-04 05:00:28 -04:00
fa9ad10bc1
add missing line to read_data docs about atom style dielectric
2022-06-04 05:00:12 -04:00
25c74652e3
remove bogus tags
2022-06-04 04:25:13 -04:00
587438eb30
fix typo in read_data add merge example
2022-06-03 09:14:34 -04:00
7c4d77f776
tweak epsilon for portability
2022-06-03 07:36:25 -04:00
f9b5679c00
remove unused function arguments
2022-06-03 07:16:19 -04:00
f68247ad6a
add ML-PACE and PLUGIN packages to be compiled with MinGW cross-compilers
2022-06-03 05:10:00 -04:00
ceb9466172
Merge pull request #3283 from akohlmey/next_patch_release
...
Step version strings for next patch release
2022-06-02 21:22:16 -04:00
2da61d69a1
Merge pull request #3289 from akohlmey/collected-small-changes
...
A few last minutes updates and fixes for the next patch release
2022-06-02 20:16:39 -04:00
31f7798720
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
...
ML_PACE package hybrid support and small updates
2022-06-02 19:27:53 -04:00
aad4d093b8
correctly handle the situation that the build folder may have multiple libs downloaded
2022-06-02 18:18:32 -04:00
ad97d18ac7
Merge pull request #3286 from Colvars/update-colvars-lepton
...
Update Colvars to 2022-05-24 and copy of Lepton library
2022-06-02 18:09:05 -04:00
4913c72795
Merge pull request #3288 from olavgal/clean_stress_cartesian
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Clean stress cartesian
2022-06-02 17:19:19 -04:00
2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
...
- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
260a5f4d52
update false positives
2022-06-02 14:39:08 -04:00
90add188cb
Merge pull request #3279 from schererc/develop
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Addition of two new MANYBODY pair styles (sw/angle/table and threebody/table)
2022-06-02 14:24:44 -04:00
9d252fe0d2
remove error docs and apply clang-format
2022-06-02 12:57:45 -04:00
a74f64a737
do not allow per-atom arrays to shrink
2022-06-02 12:55:47 -04:00
fc468accf5
clang-format and removed more unused variables
2022-06-02 18:34:48 +02:00
954700dea5
Updated memory calculation and removed unused variables
2022-06-02 18:28:04 +02:00
2742517a4f
Clean up of stress/cartesian
2022-06-02 18:26:09 +02:00
7a02043f18
update docs to list examples and include links to the tutorials
2022-06-02 12:11:10 -04:00
04586e634e
Remove trailing whitespace from Lepton per suggestion from @akohlmey
2022-06-02 11:52:39 -04:00
6c375ffade
Update PDF Colvars manual
2022-06-02 11:48:19 -04:00
3a1423dc48
Update Colvars to 2022-05-24 and copy of Lepton library
...
One bugfix for the Colvars library in the ABF method, and update of the copy
of the Lepton library as per the OpenMM repository.
List of relevant PR.
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff
https://github.com/Colvars/colvars/pull/482 (@HanatoK)
2022-06-02 11:24:04 -04:00
5a4688ed44
Update pair_pace.cpp
2022-06-02 09:05:15 -06:00
fdc8bcfbfc
I removed the comment attributed to me, it is now outdated.
2022-06-02 09:03:16 -06:00
e214013a91
tweak epsilon to avoid failure on FreeBSD
2022-06-02 07:53:41 -04:00
8e415f0c00
try to enforce QUIP submodule update strategy
2022-06-01 22:26:35 -04:00
c028dcbdf7
small tweak
2022-06-01 22:14:04 -04:00
e36620059d
simplify, apply clang-format
2022-06-01 22:08:35 -04:00
866391e830
modify so pair style pace will work as pair style hybrid substyle
2022-06-01 21:56:13 -04:00
9f021ba490
whitespace
2022-06-01 21:54:33 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
30ae7fe66b
Merge pull request #3285 from akohlmey/clang-format-clang-tidy
...
Apply clang-tidy and clang-format to update/modernize/simplify recently modified code
2022-06-01 19:04:43 -04:00
bf9b79b734
Merge pull request #3284 from stanmoore1/kk_3280
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Port changes in #3280 to Kokkos
2022-06-01 18:54:58 -04:00
4bf90988e2
Fix bug when comparing equal tags
2022-06-01 14:52:07 -06:00
b45117655e
move patch release date
2022-06-01 16:13:45 -04:00
217b070204
add unit tests
2022-06-01 15:31:49 -04:00
7d31544cc2
simplify and avoid memory access and leak issues in parallel
2022-06-01 15:04:28 -04:00
8a055fdcfa
merge with third manybody table example and provide updated log files
2022-06-01 15:04:07 -04:00
b9b0d7207c
apply clang-format
2022-06-01 14:24:23 -04:00
edea4fa9a2
fix memory allocation/communication issues. avoid memory leaks.
2022-06-01 14:23:30 -04:00
