939b8fd0c7
Update add_mpi_test() CMake function
2020-10-13 11:44:11 -04:00
8abe8cb003
Add tests for lammps_gather() and lammps_scatter()
2020-10-12 12:58:42 -04:00
00f87722a2
Add CMake function add_mpi_test()
2020-10-12 10:41:54 -04:00
d26eafbe3f
Refactor MPI test driver
2020-10-10 17:22:18 -04:00
ca405823ae
Add test for sublo and subhi
2020-10-09 18:03:02 -04:00
d7201bae33
Add library access to sublo and subhi
2020-10-09 18:01:51 -04:00
3de60fac65
Add custom TestEventListener for MPI testing
2020-10-09 17:50:29 -04:00
a581b4b85e
Merge pull request #2412 from lammps/progguide-updates
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Updates to the Programmer Guide part of the Manual
2020-10-08 21:50:37 -04:00
9f0002550e
Merge pull request #2404 from akohlmey/fortran-portable-string
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Make f2c_string utility function of the new Fortran module portable across Fortran compilers
2020-10-08 20:58:51 -04:00
4995ab3264
Merge pull request #2403 from akohlmey/fortran2-updates
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Update of fortran2 interface for recent changes in the C-library interface
2020-10-08 20:23:44 -04:00
4a856148ad
Merge pull request #2389 from kateryna-goloviznina/coul_tt
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Pair style for charge-dipole damping with Tang-Toennies function
2020-10-08 19:47:36 -04:00
bf4773c3f7
Merge pull request #2407 from akohlmey/collected-small-fixes
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Collected small changes and bugfixes for the next patch release
2020-10-06 20:17:45 -04:00
f0f933a711
allow forward slash in strings for if statements
2020-10-06 18:44:26 -04:00
15f9987c32
add custom commands "cd" and "pwd" to the LAMMPS shell
2020-10-06 18:39:22 -04:00
fb1dab6098
Merge branch 'master' into collected-small-fixes
2020-10-06 18:00:33 -04:00
1ee9e4eabd
Merge branch 'master' into progguide-axel
2020-10-06 17:11:47 -04:00
9274912a81
add note about no longer supporting PyPar and remove instructions related to it.
2020-10-06 16:19:43 -04:00
2f857176c8
stay compatible with cmake older than version 3.14
2020-10-06 13:45:46 -04:00
f442d811be
Merge commit 'dbf51af7d1565c62902eef22a7aa6f6eb552432b' of github.com:rbberger/lammps into collected-small-fixes
2020-10-06 12:29:36 -04:00
1afd9b1c83
update Python installation docs
2020-10-06 12:15:56 -04:00
887603d856
Merge pull request #2411 from rbberger/fix_wall_gran_region
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Corrections for fix wall/gran and wall/gran/region
2020-10-06 11:51:58 -04:00
7dd244a828
Correct fix wall/gran and wall/gran/region docs
2020-10-06 10:45:23 -04:00
18023ad9dc
Update fix_wall_gran_region.cpp
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Don't store atom tag, just if there is a contact.
Fixes #2306
2020-10-06 10:39:14 -04:00
5d08f629ab
fix typo
2020-10-06 05:30:09 -04:00
b5db29bae4
revise python in LAMMPS docs
2020-10-05 22:48:57 -04:00
f2ba00ea9c
update label in graph
2020-10-05 21:50:54 -04:00
549e4df506
Merge branch 'progguide-richard' into progguide-axel
2020-10-05 21:04:29 -04:00
80a054471d
Merge branch 'progguide-updates' into progguide-richard
2020-10-05 19:31:03 -04:00
5244f49234
Fix broken page
2020-10-05 18:04:30 -04:00
caf434811a
Add example to Python_config.rst
2020-10-05 17:54:48 -04:00
b8c66b099d
Fix typo
2020-10-05 17:42:43 -04:00
93ed9b4266
Add PyLammps parts
2020-10-05 17:34:50 -04:00
22cca93603
Add tests for neighbor list API
2020-10-05 17:34:08 -04:00
02b10380bc
Create ctypes only neighbor list API variant
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This moves the lammps.get_neighlist() method to lammps.numpy.get_neighlist().
lammps.get_neighlist() now returns a NeighList object, while the NumPy variants
returns a NumPyNeighList object. The main difference between the two is that while
the ctypes variant returns neighlist elements as
atom idx (int), numneighs (int), neighbors (POINTER(c_int))
the NumPy variant returns
atom idx (int), neighbors (numpy.array)
2020-10-05 16:21:37 -04:00
68147306e7
Add Python_neighbor.rst
2020-10-05 16:15:40 -04:00
c06348c507
Update Python docs
2020-10-05 15:07:57 -04:00
0fb91ec755
Merge pull request #2408 from akohlmey/lammps-shell
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Add a LAMMPS shell tool as alternative to the LAMMPS executable for interactive use
2020-10-05 14:42:23 -04:00
d9f7ddfd6d
Merge pull request #2409 from mrcdr/math_eigen_impl
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PR to relate "math_eigen_impl.h" with an author
2020-10-05 14:07:09 -04:00
8f808a5e6e
Update Python_usage.rst and Python_module.rst
2020-10-05 14:06:09 -04:00
ed17eabe17
Add missing code highlights
2020-10-05 14:04:44 -04:00
884295eb5f
Add example showing Python exception handling
2020-10-05 14:04:14 -04:00
6672568fca
Change links
2020-10-05 14:03:50 -04:00
4f1ed775e9
Add missing docstrings
2020-10-05 14:03:19 -04:00
6933233c56
add tests for the new library APIs
2020-10-05 13:43:11 -04:00
113db3ac73
fold group specific query functions into the more generic ID query functions
2020-10-05 13:41:12 -04:00
68cca6d31a
make warning about lack of exception handling more specific
2020-10-05 12:51:42 -04:00
bd206dca10
simplify based on suggestions from @junghans
2020-10-05 11:44:19 -04:00
b6d333535c
correct variable name
2020-10-05 11:43:43 -04:00
47e08f63ac
Merge pull request #2406 from jrgissing/bond/react-rmsd_constraint_bugfix
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bond/react: rmsd constraint bugfix
2020-10-05 10:43:21 -04:00
e08d905504
make a small change to math_eigen_impl.h
2020-10-05 22:32:15 +09:00
