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
1099199e93
remove any remap related documentation. add paragraph about file compatibility
2022-06-22 14:22:23 -04:00
9b8c19c1a5
correct docs about how to get synchronized timings
2022-06-22 10:24:56 -04:00
b0f4ef8a39
update docs for noremap option to read_restart
2022-06-21 20:19:13 -04:00
6815b27cd5
step version strings for the next patch release
2022-06-21 08:52:11 -04:00
f831a776be
correct python example
2022-06-18 22:25:32 -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
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
0f5ae6d48c
remove references to "plugin" options from fix mdi/aimd
2022-06-13 22:00:36 -04:00
82185046ae
Merge pull request #3293 from stanmoore1/compute_ave_sphere_atom
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Fix issues in compute ave/sphere/atom
2022-06-10 12:57:35 -04:00
ac48852b2d
edits to 1st paragraph of description
2022-06-10 08:30:23 -06:00
495418158a
Clarify doc page
2022-06-09 15:51:31 -06:00
5fca9f4d1f
update mathjax version with bugfix release
2022-06-08 17:04:26 -04:00
b6e0d76123
fix some docs formatting issues
2022-06-08 12:47:30 -04:00
55fdb7f12a
update GPU container definitions for CUDA 11.7 and singularity -> apptainer
2022-06-08 08:19:54 -04:00
5c68fe6e81
Fix issues in compute ave/sphere/atom
2022-06-06 15:15:47 -07:00
3af9546b94
provide README files with pointers to the developer info for plugins
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also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
2022-06-04 11:49:33 -04:00
fa9ad10bc1
add missing line to read_data docs about atom style dielectric
2022-06-04 05:00:12 -04:00
587438eb30
fix typo in read_data add merge example
2022-06-03 09:14:34 -04:00
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
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
260a5f4d52
update false positives
2022-06-02 14:39:08 -04:00
7a02043f18
update docs to list examples and include links to the tutorials
2022-06-02 12:11:10 -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
b45117655e
move patch release date
2022-06-01 16:13:45 -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
b85b3e1f4c
fix doc file names and links
2022-06-01 12:06:56 -04:00
3a19b1eb4b
Update pair_style.rst
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pair_style.rst: update due to name changes from 3b/table to threebody/table and sw/3b/table to sw/angle/table
2022-06-01 16:16:13 +02:00
f6fab8365a
Update Commands_pair.rst
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Commands_pair.rst: update due to name change from 3b/table to threebody/table and sw/3b/table to sw/angle/table
2022-06-01 16:14:37 +02:00
64d67f7604
Update pair_sw_angle_table.rst
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pair_sw_angle_table.rst: minor correction
2022-06-01 16:12:13 +02:00
c1e301ac1a
Update pair_3b_table.rst
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changed documentation and file name from pair style 3b/table to threebody/table
2022-06-01 16:11:47 +02:00
ebce66389e
Update and rename pair_sw_3b_table.rst to pair_sw_angle_table.rst
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changed documentation and file name from sw/3b/table to sw/angle/table
2022-06-01 14:24:40 +02:00
de5c2629ac
small tweak
2022-05-31 06:53:19 -04:00
3f332ab0c1
step version strings for next patch release
2022-05-31 06:51:13 -04:00
4c36c79652
remove feature for automatic jpeg/png/zlib library download and build
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this is a post-stable feature and would require a general rewrite of offline processing
2022-05-28 15:20:22 -04:00
587999fabb
mention that MSM does not support shrink-wrap
2022-05-26 15:33:23 -04:00
d9b560e70b
properly integrate into manual
2022-05-26 12:08:21 -04:00
2a7407aa38
programming style updates
2022-05-26 11:41:51 -04:00
48f477e4b4
Update pair_sw_3b_table.rst
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Small correction
2022-05-26 15:19:41 +02:00
f9fbc7f94b
doc/src/pair_3b_table.rst: documentation for added pair style 3b/table
2022-05-26 14:17:36 +02:00
0e114b1041
doc/src/pair_sw_3b_table.rst: documentation for added pair style sw/3b/table
2022-05-26 13:35:40 +02:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
0069c4b562
update docs for automatic jpeg/png/zlib library download and build with CMake
2022-05-22 18:10:26 -04:00
7eb926c853
clarify the description of pair style none
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explain that pair style none is effectively deleting any existing
pair style and that communication and neighbor list cutoff are affected.
update those explanations for changes to LAMMPS that allow adjusting
those not just with the neighbor list skin.
Also add that pair_coeff must not be used.
2022-05-20 07:14:05 -04:00
21c2f8a74b
fix miscalculated example
2022-05-20 01:06:21 -04:00
07e93a643a
spelling
2022-05-19 23:36:54 -04:00
