|
|
edbfdde372
|
document ubuf union in developer guide
|
2020-09-18 11:55:06 -04:00 |
|
|
|
42aca25a58
|
Update docs, fix typos
|
2020-09-17 18:10:08 -04:00 |
|
|
|
706a898163
|
Merge remote-tracking branch 'origin/master' into python_interface_guide
|
2020-09-17 12:08:12 -04:00 |
|
|
|
e924fc6d6e
|
Merge pull request #2347 from jewettaij/math_eigen
Replace eigensolver code in LAMMPS with math_eigen.h and updated docs
|
2020-09-17 00:28:12 -04:00 |
|
|
|
4e304177a1
|
Merge pull request #2356 from giacomofiorin/colvars-update
Update Colvars to version 2020-07-07
|
2020-09-16 23:37:02 -04:00 |
|
|
|
96f4178d92
|
add URLs to upstream projects for eigensolvers
|
2020-09-16 17:53:27 -04:00 |
|
|
|
55a054a44a
|
bond/react: default charge update docs
|
2020-09-16 17:09:48 -04:00 |
|
|
|
bd542efa52
|
include math_eigen.h, remove it from .gitignore
|
2020-09-16 14:12:14 -04:00 |
|
|
|
fd9e39bf1a
|
update docs
|
2020-09-16 14:07:06 -04:00 |
|
|
|
f5998692d0
|
Merge branch 'master' into math_eigen
|
2020-09-15 21:37:05 -04:00 |
|
|
|
7611efeea2
|
Update python docs
|
2020-09-15 18:03:26 -04:00 |
|
|
|
3576464268
|
Merge branch 'master' into consistent-memory-usage
|
2020-09-15 12:25:16 -04:00 |
|
|
|
165444004e
|
Merge pull request #2362 from akohlmey/library-progguide
Updates to C-Library interface progammer guide and reference
|
2020-09-15 11:51:02 -04:00 |
|
|
|
4a48ce76b8
|
Merge remote-tracking branch 'origin/master' into python_interface_guide
|
2020-09-15 11:34:16 -04:00 |
|
|
|
c6bc21febf
|
Merge pull request #2361 from akohlmey/collected-small-changes
Collected small changes for the next patch release
|
2020-09-15 11:28:25 -04:00 |
|
|
|
b20b234ebe
|
Merge remote-tracking branch 'origin/master' into python_interface_guide
|
2020-09-15 10:45:28 -04:00 |
|
|
|
4b64be77e0
|
consolidate memory allocation information into a single function (in Info)
|
2020-09-15 01:59:58 -04:00 |
|
|
|
5634dd4394
|
correct formatting of examples
|
2020-09-14 17:15:53 -04:00 |
|
|
|
b1e0990c46
|
update lammps config settings calls example
|
2020-09-14 17:11:27 -04:00 |
|
|
|
f70717710e
|
fix for zstd support. add styles to list at top and document .zst extension requirement
|
2020-09-14 17:07:09 -04:00 |
|
|
|
a1b2f82107
|
test for exceptions add example
|
2020-09-14 17:01:28 -04:00 |
|
|
|
50b80e078d
|
Merge pull request #2354 from stanmoore1/qeq_refactor
small fix qeq/reax refactoring for base and accelerated variants
|
2020-09-14 12:18:32 -04:00 |
|
|
|
a5740d75cf
|
add missing option
|
2020-09-14 09:27:49 -04:00 |
|
|
|
de49325c0f
|
add properties example
|
2020-09-13 17:00:08 -04:00 |
|
|
|
b702298e83
|
fix typo
|
2020-09-12 19:06:58 -04:00 |
|
|
|
da0cdb0de4
|
update formatting of keyword summary
|
2020-09-12 19:06:30 -04:00 |
|
|
|
4a8d6016e4
|
Update docs
|
2020-09-11 22:49:44 -06:00 |
|
|
|
612f1d7ce3
|
fix typo
|
2020-09-11 17:49:06 -04:00 |
|
|
|
7b869e8ee8
|
Start with more detailed description of PyLammps
|
2020-09-11 17:09:38 -04:00 |
|
|
|
97000fa016
|
Merge remote-tracking branch 'origin/master' into python_interface_guide
|
2020-09-11 09:48:28 -04:00 |
|
|
|
ded57ba749
|
move test to avoid issues with indentation from having tabs follow directly a list-table
|
2020-09-10 16:16:58 -04:00 |
|
|
|
bd72ef7996
|
add API to library/python interface to extract the MPI communicator
|
2020-09-09 22:03:11 -04:00 |
|
|
|
85c394453c
|
Update Colvars to version 2020-07-07
This update contains several fixes and small new features or usability
improvements. Descriptions and authorship information can be accessed from
the pull requests listed below.
Skip the zero-step also when multiple run commands are executed in sequence (@giacomofiorin)
https://github.com/Colvars/colvars/pull/357
Do not accumulate data at step 0 (@giacomofiorin)
https://github.com/Colvars/colvars/pull/345
Support for symmetry permutations of atoms in RMSD (@jhenin)
https://github.com/Colvars/colvars/pull/344
Detect new grid parameters (@jhenin)
https://github.com/Colvars/colvars/pull/341
Only access the output streams in non-threaded regions (@giacomofiorin)
https://github.com/Colvars/colvars/pull/338
Fix incomplete setting of default colvarsRestartFrequency (@giacomofiorin)
https://github.com/Colvars/colvars/pull/334
Fix typo (@e-kwsm)
https://github.com/Colvars/colvars/pull/333
Convert the input keyword to lowercase in read_state_data_key (@HanatoK)
https://github.com/Colvars/colvars/pull/332
Implement reflecting b.c. for ext Lagrangian (@jhenin)
https://github.com/Colvars/colvars/pull/329
|
2020-09-09 18:19:21 -04:00 |
|
|
|
ed14793c69
|
moved eigensolver documentation into pg_dev_utils.rst
|
2020-09-09 14:59:00 -07:00 |
|
|
|
cdd9d693ad
|
Merge pull request #2349 from akohlmey/more-progguide-updates
More Programmer docs updates and related code refactoring
|
2020-09-09 14:34:41 -04:00 |
|
|
|
c818a00523
|
remove unwanted docs
|
2020-09-08 16:53:26 -04:00 |
|
|
|
ea0a9f00e8
|
swap order of classes in toctree
|
2020-09-08 16:45:16 -04:00 |
|
|
|
daf8a2313a
|
split developer guide into multiple files
|
2020-09-08 16:38:06 -04:00 |
|
|
|
76725731fd
|
changes in package files to match new find_custom() syntax
|
2020-09-08 13:48:41 -06:00 |
|
|
|
9f7e309f07
|
small updates to MyPage and convert MyPoolChunk similar to MyPage
|
2020-09-08 15:13:16 -04:00 |
|
|
|
f72e5b6d13
|
Typo
|
2020-09-08 12:52:32 -06:00 |
|
|
|
b008ba5ecb
|
Merge remote-tracking branch 'origin/master' into cmake_clean_up
|
2020-09-08 12:51:49 -06:00 |
|
|
|
22fac9affc
|
more doc update
|
2020-09-08 09:49:07 -06:00 |
|
|
|
8fb13f4fd1
|
cmake: make doc more consistent
|
2020-09-08 09:43:21 -06:00 |
|
|
|
5df3deb8e6
|
update/refactor a few more build documentation files for using tabs
|
2020-09-08 11:40:21 -04:00 |
|
|
|
88cc673f78
|
more use of tabs in Build_extras.rst
|
2020-09-08 10:11:37 -04:00 |
|
|
|
dd20776915
|
fix spelling issues
|
2020-09-07 21:17:56 -04:00 |
|
|
|
9b01d5bf95
|
revise and add tabs to some sections
|
2020-09-07 21:08:47 -04:00 |
|
|
|
f02db43f63
|
add discussion and minimal code example for MyPage class.
|
2020-09-07 16:10:48 -04:00 |
|
|
|
4ca36d9526
|
add doxygen docs and convert MyPage template class from header only to header plus implementation
|
2020-09-06 22:26:17 -04:00 |
|
