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Author SHA1 Message Date
oywg11
bf8a4402ce update log files in the examples 2023-06-04 10:17:21 +08:00
oywg11
196641927f correct a typo in the doc file 2023-06-03 23:07:55 +08:00
oywg11
b5ab173763 update the doc file 2023-06-03 23:03:12 +08:00
oywg11
63f3d183fe rename log files of examples 2023-06-03 23:02:45 +08:00
oywg11
f507e30d36 update input files of examples 2023-06-03 22:52:45 +08:00
oywg11
a40b87b05c rename potential files 2023-06-03 22:46:33 +08:00
oywg11
738a955c40 fix checkstyle issues 2023-06-03 22:37:57 +08:00
oywg11
a25100120b update the doc file 2023-06-03 20:36:12 +08:00
oywg11
8c6e2ca000 rename the opt pair style 2023-06-03 20:34:42 +08:00
oywg11
2e7ca5f65c rename the pair style 2023-06-03 18:14:45 +08:00
oywg11
a4f4f965e3 fix a bug in the codes 2023-06-01 21:45:52 +08:00
oywg11
887534fd02 fix checkstyle 2023-06-01 21:12:11 +08:00
oywg11
1189661edc revise the code files of standard version based on latest version of LAMMPS 2023-06-01 21:00:16 +08:00
oywg11
685255083e clean the duplicate info 2023-05-21 11:43:39 +08:00
oywg11
91ac9ef3fc update doc file 2023-05-21 11:29:28 +08:00
oywg11
276bc39a51 delete rst 2023-05-21 11:02:17 +08:00
oywg11
3822e6ff0f add potential file that parameterized against with DMC reference data 2023-05-21 10:29:24 +08:00
Wengen Ouyang
0334ddb7c6 Update pair_ilp_water_2dm.rst 2023-05-19 22:57:45 +08:00
oywg11
22d9c047f4 update doc file 2023-05-19 22:52:18 +08:00
oywg11
bbff6c25b3 add examples 2023-05-18 22:01:19 +08:00
oywg11
3d35d68a4b add doc file 2023-05-18 22:00:03 +08:00
oywg11
af04ecc532 add potential file 2023-05-18 21:59:07 +08:00
oywg11
cc30c4478d add optmized verion of ilp_water_2dm 2023-05-18 21:58:40 +08:00
oywg11
81a497adcd add standard version of ilp_water_2dm 2023-05-18 21:51:53 +08:00
Axel Kohlmeyer
10880332ed Merge pull request #3783 from Colvars/colvars-update 
Update Colvars library to version 2023-05-01
 2023-05-17 18:26:41 -04:00
Axel Kohlmeyer
5be9eda905 Merge pull request #3780 from srtee/patch-3 
Bugfix fix_efield.cpp for atom-style energy
 2023-05-17 16:33:37 -04:00
Giacomo Fiorin
377c652a83 Update Colvars library to version 2023-05-01 
This update consists exclusively of bugfixes or maintenance-related changes.

The following is a list of pull requests in the Colvars repository since the previous update to LAMMPS:

- 532 Add XYZ trajectory reading feature
  https://github.com/Colvars/colvars/pull/532 (@jhenin, @giacomofiorin)

- 531 Delete objects quietly, unless explicitly requested via script (including VMD)
  https://github.com/Colvars/colvars/pull/531 (@giacomofiorin)

- 530 Append newline to log and error messages if not already present
  https://github.com/Colvars/colvars/pull/530 (@giacomofiorin)

- 528 Forward-declare OpenMP lock
  https://github.com/Colvars/colvars/pull/528 (@giacomofiorin)

- 527 Remove unneeded STL container
  https://github.com/Colvars/colvars/pull/527 (@giacomofiorin)

- 526 Allow collecting configuration files and strings before setting up interface
  https://github.com/Colvars/colvars/pull/526 (@giacomofiorin, @jhenin)

- 523 Fallback to linearCombination when customFunction is missing in customColvar
  https://github.com/Colvars/colvars/pull/523 (@HanatoK, @giacomofiorin)

- 522 Use iostream::fail() to check for I/O error
  https://github.com/Colvars/colvars/pull/522 (@jhenin)

- 520 Fix ref count
  https://github.com/Colvars/colvars/pull/520 (@giacomofiorin)

- 513 Set target temperature through a common code path
  https://github.com/Colvars/colvars/pull/513 (@giacomofiorin, @jhenin)

- 509 Safer detection of Windows with recent Microsoft Visual Studio versions
  https://github.com/Colvars/colvars/pull/509 (@akohlmey)

- 508 Update LAMMPS patching method to reflect Lepton availability
  https://github.com/Colvars/colvars/pull/508 (@giacomofiorin)

- 497 Increase the precision of write_multicol
  https://github.com/Colvars/colvars/pull/497 (@HanatoK)

- 496 Only perform MTS automatic enable/disable for timeStepFactor > 1
  https://github.com/Colvars/colvars/pull/496 (@giacomofiorin)

- 493 Remove unused branch of quaternion input function
  https://github.com/Colvars/colvars/pull/493 (@giacomofiorin)

- 489 Ensure there are spaces between the fields in the header
  https://github.com/Colvars/colvars/pull/489 (@HanatoK)

- 487 Use map of output streams, and return references to its elements
  https://github.com/Colvars/colvars/pull/487 (@giacomofiorin, @jhenin)

- 486 Remember first step of moving restraint
  https://github.com/Colvars/colvars/pull/486 (@jhenin)

- 485 Add decoupling option for moving restraints
  https://github.com/Colvars/colvars/pull/485 (@jhenin)

- 483 Update Lepton via patching procedure
  https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)

- 481 Make file-reading operations of input data abstractable
  https://github.com/Colvars/colvars/pull/481 (@giacomofiorin)

Authors: @akohlmey, @giacomofiorin, @HanatoK, @jhenin
 2023-05-17 13:29:00 -04:00
Axel Kohlmeyer
166301180b Merge pull request #3769 from stanmoore1/kk_optimize 
Kokkos package optimizations
 2023-05-17 07:13:04 -04:00
Shern Tee
e044ccbbb3 Bugfix fix_efield.cpp for atom-style energy 2023-05-17 16:41:21 +10:00
Axel Kohlmeyer
4f57026dc0 whitespace 2023-05-16 21:15:01 -04:00
Stan Moore
858fd4cc2c Small optimization 2023-05-16 15:23:31 -06:00
Stan Moore
b1ee177c0a Must use local variable for lambda capture 2023-05-16 12:43:19 -06:00
Stan Moore
b9256fa492 Reduce memory allocations 2023-05-16 11:09:37 -06:00
Axel Kohlmeyer
a84470383b Merge pull request #3777 from ilia-nikiforov-umn/kim_adapt 
Add "scale" attribute to pair_kim to be used with fix adapt
 2023-05-16 07:08:40 -04:00
Stan Moore
2328cae55f Merge branch 'develop' of https://github.com/lammps/lammps into kk_optimize 2023-05-15 10:48:51 -06:00
Axel Kohlmeyer
91e0d0411b one more programming style tweak 2023-05-15 02:04:17 -04:00
Axel Kohlmeyer
cf51c94be0 update unit test for presence of Pair::extract() function in pair style kim 2023-05-15 02:02:36 -04:00
Axel Kohlmeyer
ed958d8aed Merge branch 'develop' into kim_adapt 2023-05-15 02:01:01 -04:00
Axel Kohlmeyer
d584f2fe50 follow LAMMMPS' programming style more closely 2023-05-15 01:58:45 -04:00
ilia Nikiforov
17747a3c58 moved scaling to immediately after compute and removed virial scaling 2023-05-14 15:07:31 -05:00
Axel Kohlmeyer
2d18883e8b Merge pull request #3755 from jtclemm/doc-edits 
Reorganization of the programming guide
 2023-05-13 17:22:41 -04:00
Axel Kohlmeyer
c76e85c445 Merge pull request #3770 from akohlmey/collected-small-fixes 
Collected small fixes and updates
 2023-05-13 15:19:13 -04:00
Axel Kohlmeyer
d6d825258e Merge pull request #3771 from lammps/variable-current 
Change how variables check if computes are current
 2023-05-12 19:26:36 -04:00
Axel Kohlmeyer
8414d23c2b use symbolic constants 2023-05-12 18:04:37 -04:00
Axel Kohlmeyer
ac4cf2dc99 Merge pull request #3776 from inflowencer/develop 
Fixed read-in of initial electron temperature file
 2023-05-12 18:03:50 -04:00
Axel Kohlmeyer
96af466f4a as a few details to the discussion of programming languages and their standards 2023-05-12 15:45:55 -04:00
Axel Kohlmeyer
cd79276309 small formatting tweaks 2023-05-12 15:45:24 -04:00
Axel Kohlmeyer
aa069b2cfb fix typos 2023-05-12 15:44:54 -04:00
Axel Kohlmeyer
9a8640ca1a Merge pull request #3767 from lammps/vector-variable 
Vector-style variable enhancements
 2023-05-12 15:18:08 -04:00
Axel Kohlmeyer
0abb217d59 whitespace 2023-05-12 15:13:29 -04:00