f4342ea7e4
use new version of MDI lib and include Python support
2022-06-21 15:03:22 -06:00
06ffed1965
update doc pages
2022-06-17 12:11:13 -06:00
378511345a
pass ID list to create_atoms from MDI
2022-06-17 11:06:22 -06:00
db3363649a
dated example files
2022-06-17 11:00:59 -06:00
1f35065afc
change to 9 element stress tensor
2022-06-16 17:38:57 -06:00
4dbecbba51
more work on examples
2022-06-16 16:07:40 -06:00
12d6983c9b
more example bug fixes
2022-06-15 17:08:54 -06:00
a5745d925a
new examples and debugging code changes
2022-06-14 17:29:01 -06:00
34863c6c97
updates to fix_mdi_qm for multiple sims
2022-06-14 10:14:36 -06:00
407e015c80
more doc page edits for enhanced fix mdi/qm command
2022-06-13 15:46:58 -06:00
8346ae2565
more edits
2022-06-10 15:32:41 -06:00
204bba6ff7
new options for fix mdi/aimd
2022-06-10 08:17:14 -06:00
ceb9466172
Merge pull request #3283 from akohlmey/next_patch_release
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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
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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
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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
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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
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- 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
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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
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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
8e9071b01f
move and update threebody/table examples
2022-06-01 14:22:53 -04:00
ee6e18f08e
Merge branch 'develop' into schererc/develop
2022-06-01 12:07:06 -04:00
