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Fix efield/lepton updates#2

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gsalkuin merged 593 commits intogsalkuin:developfrom
akohlmey:efield_lepton_updates
Jan 14, 2025
Merged

Fix efield/lepton updates#2
gsalkuin merged 593 commits intogsalkuin:developfrom
akohlmey:efield_lepton_updates

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@akohlmey akohlmey commented Jan 13, 2025

This pull request updates the pull request in the LAMMPS repository with the latest changes from upstream and applies the following changes:

  • convert two files from DOS text format (CR-LF) to UNIX (LF)
  • create log files for the example input, also add a communication cutoff to avoid problems in parallel since there is no pair style
  • remove unused variables from fix implementation

jtclemm and others added 30 commits November 14, 2024 08:22
@jtclemm @akohlmey
adding hyperlink
d8bd1ae
@jtclemm @akohlmey
extra space
c06cab2
@jtclemm @akohlmey
Minor edits to workflow doc
9c290a0
@akohlmey
add note that pair_coeff settings used for fix adapt must be set expl…
e3e502f 
…icitly
@akohlmey
update for fix colvars/kk
0f9f80a
@akohlmey
must initialize copymode in base class
74fea8a
@akohlmey
avoid access to uninitialized per-atom data to make valgrind happy
0f70c52
@akohlmey
clang-format
6796dc3
@akohlmey
move citeme call(s) to places where labelmaps are used
38d5387
@akohlmey
update/correct code owners list
9a096f2
@akohlmey
avoid dereferencing reaxff object when no reaxff pair style in use
cf5c428
@akohlmey
add unit test for qtpie/reaxff
70f4134
@akohlmey
use utils::open_potential for gaussian exponent file
55f53f0
@akohlmey
accept qtpie/reaxff also for reaxff/omp
ae1c565
@akohlmey
support providing spring constant as equal or atom style variable
4dd1448
@akohlmey
whitespace
72b649e
@akohlmey
add missing initializers
bca2c4d
@akohlmey
error out in fix spring/self/kk with variable spring constant
ec129f1
@akohlmey
check equal style variable evaluation for bad values
35f1fb9
@akohlmey
document KOKKOS restriction of fix spring/self
b3f88da
@akohlmey
apply special treatment for fix colvars/kk as suggested by @stanmoore1
f7b87a2
@akohlmey
fix typo
07a8806
@akohlmey
whitespace
a635f20
@akohlmey
avoid memory leaks
18329ac
@akohlmey
Merge pull request lammps#4383 from akohlmey/collected-small-changes
48c2736 
Collected small changes and fixes
@akohlmey
Merge pull request lammps#4382 from jtclemm/small-patches
cf05700 
Minor clean up to doc conventions and dev workflow files
@akohlmey
step version strings for next release
2ac0d06
@akohlmey
start documenting individual steps for a LAMMPS release
c926bfd
@akohlmey
New release date 19 November 2024
c50a8d8
@weinbe2
Re-enable SNAP CPU codepaths to simplify verifying correctness
a4d8211
akohlmey and others added 25 commits January 9, 2025 19:33
@akohlmey
Merge pull request lammps#4429 from akohlmey/collected-small-changes
4330801 
Collected small changes and fixes
@akohlmey
Merge pull request lammps#4394 from rbberger/find-package-pace
38c3477 
ml-pace: allow linking to existing pace library
@farrelljd
more edits to angle_mwlc documentation
c7ae973
@farrelljd
improved the documentation
6bdc58b
@farrelljd
added a unit test
5490336
@farrelljd
added contributing author email
4af328c
@farrelljd-iop
Merge branch 'develop' into angle-mwlc
e858c8a
@akohlmey
small doc updates and corrections
5a02221
@akohlmey
apply clang-format
6732013
@rbberger
Merge branch 'develop' into deprecate_pylammps
dbc6f77
@farrelljd-iop
Merge pull request #1 from akohlmey/angle-mwlc
e3f930b 
Small updates to PR lammps#4433
@akohlmey
add "post no" for single-shot runs
994a631
@akohlmey
correct and update the Python Howto
8b2c852
@akohlmey
Merge pull request lammps#4433 from farrelljd-iop/angle-mwlc
a443fe4 
Angle style MWLC (meltable wormlike chain)
@akohlmey
Merge branch 'develop' into cmake-cpp-std-deprecation
2df402c
@akohlmey
improve wording
7c990f8
@akohlmey
also warn that KOKKOS will end support for legacy builds in Summer 2025
78850ef
@akohlmey
Merge pull request lammps#4369 from rbberger/deprecate_pylammps
f50edb5 
Python interface updates
@akohlmey
Merge branch 'develop' into cmake-cpp-std-deprecation
dd6fea3
@akohlmey
print PyLammps deprecation warning only once and only from MPI rank 0
d692a99
@akohlmey
Merge pull request lammps#4344 from lammps/cmake-cpp-std-deprecation
528770f 
Prepare development branch for requiring C++17 and deprecating GNU make support for some packages
@akohlmey
Merge branch 'develop' into gsalkuin/develop
742c869
@akohlmey
remove unused variables
ec66967
@akohlmey
create logs for example input
8705a14
@akohlmey
replace CR-LF with LF
55a3b28
@akohlmey
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akohlmey commented Jan 14, 2025

@gsalkuin at the risk of stating the obvious, I was hoping that you not only approve but also merge this pull request. 😉

@gsalkuin gsalkuin merged commit b56b8a0 into gsalkuin:develop Jan 14, 2025
@akohlmey akohlmey deleted the efield_lepton_updates branch January 15, 2025 01:34
gsalkuin pushed a commit that referenced this pull request Apr 7, 2025
@yotamfe
Merge pull request #2 from akohlmey/bosonic-pimd-langevin
aee34a9 
Updates to LAMMPS pull request 4479
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