90d511bc86
add wrappers for new library functions
2020-10-08 22:32:33 -04:00
49ebc5ac40
update versionadded date
2020-10-08 22:32:08 -04:00
5c6bfa6ab5
Merge branch 'master' into progguide-axel
2020-10-08 21:51:22 -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
4f4bc427ae
implement LAMMPS_LIB_NO_MPI to LAMMPS_LIB_MPI change
2020-10-08 21:50:15 -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
677e8afdc5
update section headlines
2020-10-08 10:32:02 -04:00
a89741f7f6
more 'doc page' to 'page' changes
2020-10-08 08:32:15 -04:00
fdbcd202fa
Consolidate the redundant instructions for building the manual into one location.
2020-10-08 08:31:58 -04:00
60864f021f
replace "doc page" with "page" or equivalent
2020-10-07 22:29:26 -04:00
e683585bba
reformat reax/c control file parameter descriptions
2020-10-07 22:28:34 -04:00
353158f7e7
improve errors vs. exception not
2020-10-07 21:56:14 -04:00
20e1697dba
add ":class: note" to admonitions where it was missing for consistent formatting
2020-10-07 20:24:56 -04:00
08f8e7ed28
update titles as suggested by steve and move a few entries around
2020-10-07 20:07:30 -04:00
d48b0ebd7b
print OS/Compiler info when starting LAMMPS shell
2020-10-07 18:37:27 -04:00
0891a8ce7d
better MPI version detection.
2020-10-07 18:37:09 -04:00
ac6e99ae81
implement "mem" command into LAMMPS shell to print current and max memory use
2020-10-07 18:36:43 -04:00
50bfb9142d
add library API to print OS/Compiler info (for use with LAMMPS shell)
2020-10-07 18:35:59 -04:00
57cc8d6290
fix incorrectly formatted "notes"
2020-10-07 18:35:05 -04:00
1098ca8749
add some more explanation about exceptions from the library interface perspective
2020-10-07 13:08:49 -04:00
e637c150ba
add versionadded tags
2020-10-07 13:08:25 -04:00
395906b387
whitespace
2020-10-07 13:07:57 -04:00
5fa1cd7e86
small corrections
2020-10-07 05:33:55 -04:00
9ea38c545d
update global properties tests
2020-10-06 22:43:42 -04:00
355c68f304
Merge branch 'master' into progguide-axel
2020-10-06 21:40:43 -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
