bd10d17be9
(WIP)
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lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy
2022-06-23 16:55:56 +02:00
6d6346feef
pair_pace_al.cpp: remove memory create pair:map
2022-06-23 15:19:02 +02:00
ab1913f240
- add pair_pace_al.cpp/h
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- upgrade ML-PACE.cmake: reuse local PACE codebase or download and unarchive (default behaviour)
- pair_pace.cpp: remove unused variable, change pACE->PACE
2022-06-23 15:12:30 +02:00
474e6a03d0
WIP: configuring ML-PACE.cmake to work with pace/al
2022-06-23 10:43:08 +02:00
ae18e1e01c
Merge pull request #3310 from akohlmey/next_patch_release
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Update version strings for the next patch release
2022-06-22 16:26:46 -04:00
ad35bbcb65
Merge pull request #3309 from akohlmey/collected-small-fixes
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More fixes and small changes for the stable release
2022-06-22 15:16:01 -04:00
1099199e93
remove any remap related documentation. add paragraph about file compatibility
2022-06-22 14:22:23 -04:00
c5999df303
remove dead code and silence compiler warning about it
2022-06-22 10:32:03 -04:00
9b8c19c1a5
correct docs about how to get synchronized timings
2022-06-22 10:24:56 -04:00
2fb3608462
update/correct contact info
2022-06-22 07:06:16 -04:00
37f056c455
get array and vector sizes from the avaiable APIs
2022-06-22 07:06:00 -04:00
49331be33e
simplify
2022-06-22 07:05:30 -04:00
3f6add4c40
Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
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# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
2022-06-22 06:41:37 -04:00
c0b109f715
Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
2022-06-21 20:53:45 -05:00
b0c673d856
updates from Karl Hammond to adjust his email and correct an error message
2022-06-21 20:37:20 -04:00
b0f4ef8a39
update docs for noremap option to read_restart
2022-06-21 20:19:13 -04:00
7d49ad5924
enable remap for restarting by default, add noremap option
2022-06-21 19:42:17 -04:00
6815b27cd5
step version strings for the next patch release
2022-06-21 08:52:11 -04:00
ad20e54638
fix typos
2022-06-20 23:19:00 -04:00
ec46510d2e
add local extract_compute() tests
2022-06-20 23:07:01 -04:00
033af0c507
add unit test for extracting local vector and array via numpy
2022-06-20 18:48:50 -04:00
78129f9078
update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
2022-06-20 18:23:20 -04:00
ac615059a7
update some linewraps for 100 col limit
2022-06-20 18:15:02 -04:00
ffc5b12c5f
correct handling data of local computes which always needs to check rows and cols
2022-06-20 18:10:57 -04:00
3828c857f7
accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
2022-06-20 18:10:19 -04:00
063fc47f64
tweak to avoid test failure on FreeBSD
2022-06-19 06:38:14 -04:00
f831a776be
correct python example
2022-06-18 22:25:32 -04:00
b46773e398
add support for writing a dump file footer
2022-06-17 15:53:04 -04:00
fe1feb58d8
Merge pull request #3306 from akohlmey/makewheel-fix
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Fix issues with building a wheel file during 'make install-python'
2022-06-17 11:58:18 -04:00
deac9f05b1
move the created wheel to the build folder at the end
2022-06-17 08:05:28 -04:00
18f9e5836b
support installing the built wheel into virtual environment, if active
2022-06-17 06:52:25 -04:00
21b3020a97
make the "makewheel.py" script independent from the activate_this.py script
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The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
2022-06-17 00:10:06 -04:00
dd3aab0c66
Merge pull request #3300 from lammps/doc-package-update
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Update package affiliation for Zhen Li
2022-06-16 18:04:45 -04:00
58152cdc68
Merge pull request #3304 from lammps/dependabot/github_actions/actions/cache-3
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Bump actions/cache from 2 to 3
2022-06-16 17:48:30 -04:00
04bb611bf2
Merge pull request #3303 from lammps/dependabot/github_actions/actions/setup-python-4
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Bump actions/setup-python from 2 to 4
2022-06-16 17:21:53 -04:00
2fc0a44ab2
Bump actions/cache from 2 to 3
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Bumps [actions/cache](https://github.com/actions/cache ) from 2 to 3.
- [Release notes](https://github.com/actions/cache/releases )
- [Changelog](https://github.com/actions/cache/blob/main/RELEASES.md )
- [Commits](https://github.com/actions/cache/compare/v2...v3 )
---
updated-dependencies:
- dependency-name: actions/cache
dependency-type: direct:production
update-type: version-update:semver-major
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Signed-off-by: dependabot[bot] <support@github.com >
2022-06-16 19:41:23 +00:00
ba4cbf7055
Bump actions/setup-python from 2 to 4
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Bumps [actions/setup-python](https://github.com/actions/setup-python ) from 2 to 4.
- [Release notes](https://github.com/actions/setup-python/releases )
- [Commits](https://github.com/actions/setup-python/compare/v2...v4 )
---
updated-dependencies:
- dependency-name: actions/setup-python
dependency-type: direct:production
update-type: version-update:semver-major
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Signed-off-by: dependabot[bot] <support@github.com >
2022-06-16 19:41:20 +00:00
f75115d801
Merge pull request #3301 from turrisxyz/Dependabot-GitHub-Actions
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Included githubactions in the dependabot config
2022-06-16 15:40:59 -04:00
0a5d921f3f
update affiliation in source code as well
2022-06-16 15:37:55 -04:00
cdc0b48a0b
chore: Included githubactions in the dependabot config
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This should help with keeping the GitHub actions updated on new releases. This will also help with keeping it secure.
Dependabot helps in keeping the supply chain secure https://docs.github.com/en/code-security/dependabot
GitHub actions up to date https://docs.github.com/en/code-security/dependabot/working-with-dependabot/keeping-your-actions-up-to-date-with-dependabot
https://github.com/ossf/scorecard/blob/main/docs/checks.md#dependency-update-tool
Signed-off-by: naveen <172697+naveensrinivasan@users.noreply.github.com >
2022-06-16 01:33:01 +00:00
9840aad703
Merge pull request #3299 from akohlmey/fix-codeql-workflow
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Update GitHub workflow files
2022-06-15 10:49:58 -04:00
1403a0dd94
update affilication for Zhen Li
2022-06-15 08:22:59 -06:00
9842879db1
fix typos
2022-06-15 08:14:53 -04:00
03c0b4ae27
upgrade action versions
2022-06-14 19:08:28 -04:00
728e4a5910
add permissions for codeql action
2022-06-14 19:08:01 -04:00
cfe5025495
Merge pull request #3296 from akohlmey/collected-small-changes
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Collected small changes for the next release
2022-06-14 18:18:28 -04:00
927287e3e5
fixes from clang-tidy
2022-06-14 14:06:11 -04:00
35a48f273b
rename local variable shadowing a global one
2022-06-14 10:45:31 -04:00
2028c68bec
remove unused imports
2022-06-14 10:45:05 -04:00
6abb316dba
avoid resource leak
2022-06-14 10:36:21 -04:00
