lammps:0a02c3c78c6034408097122812181ed603cbe1c9 commits - 南方科技大学

fix segfault bug for in fix rigid/small found by regression testing

2017-10-20T16:56:06-04:00

Merge pull request #703 from akohlmey/custom-rigid-body-generation

2017-10-20T14:08:15-06:00

Allow rigid body generation from custom properties

Merge pull request #704 from akohlmey/bond-gromos-bugfix

2017-10-20T14:06:35-06:00

Compute energy correctly for bond style gromos

Merge pull request #702 from giacomofiorin/colvars-fix-the-fix

2017-10-20T14:06:15-06:00

Fix a Colvars error that was hidden by the previous segfault

compute energy correctly for bond style gromos

2017-10-20T14:53:22-04:00

update fix rigid documentation

2017-10-20T14:18:50-04:00

add/correct code to define rigid bodies with atomstyle/atomfile variables and...

2017-10-20T13:56:09-04:00

add/correct code to define rigid bodies with atomstyle/atomfile variables and via custom per-atom properties

add input examples for custom rigid body definition

2017-10-20T13:54:45-04:00

Fix a Colvars error that was hidden by the previous segfault

2017-10-20T13:41:31-04:00

Merge pull request #700 from giacomofiorin/colvars-fix

2017-10-19T11:45:36-06:00

Import segfault fix in Colvars module

2017-10-19T08:09:44-04:00

Merge pull request #699 from lammps/doc-update2

2017-10-18T16:44:18-06:00

cross ref fix deform and new fix nvt/uef in doc pages

cross ref fix deform and new fix nvt/uef

2017-10-18T15:26:15-06:00

Merge pull request #698 from lammps/doc-update

2017-10-18T15:24:54-06:00

small updates to recently added docs and rename of an example dir

2017-10-18T14:56:47-06:00

Merge pull request #671 from danicholson/user-uef

2017-10-18T13:38:56-06:00

USER-UEF package for extensional flow

Merge pull request #669 from urpedersen/master

2017-10-18T13:31:15-06:00

fix rhok - biasing long-range order

Merge pull request #694 from akohlmey/bond-gromos

2017-10-18T13:27:15-06:00

Add gromos bond style

Merge pull request #697 from andeplane/fix_heat_bug

2017-10-18T13:26:19-06:00

Avoid checking region when not specified

Merge pull request #695 from timattox/USER-DPD_small_updates

2017-10-18T13:25:48-06:00

USER-DPD small updates

Merge pull request #696 from wmbrownIntel/intel-update-oct17

2017-10-18T13:25:07-06:00

Bug fix for unexpected case where a Intel bonded style is specified but there are no types

Merge pull request #688 from lammps/history

2017-10-18T13:24:36-06:00

refactoring of neighbor history

Avoid checking region when not specified

2017-10-18T18:05:34+02:00

update multi-threaded neighbor list build for neighbor list refactor

2017-10-18T11:25:15-04:00

update respa/omp integrator style for neighbor list refactor

2017-10-18T11:24:44-04:00

update several pair styles to be compliant with refactored respa lists data s...

2017-10-18T11:24:12-04:00

more changes to rRESPA neighbor lists

2017-10-17T17:33:01-06:00

USER-INTEL: Bug fix for case where a bond/angle/dihedral/improper style is...

2017-10-16T22:51:56-07:00

USER-INTEL: Bug fix for case where a bond/angle/dihedral/improper style is specified, but there are no bond/... types and therefore no allocation.

add gromos bond style

2017-10-16T14:57:12-04:00

Merge branch 'history' of github.com:lammps/lammps into history

2017-10-16T14:37:30-04:00

USER-DPD Kokkos: propagate the new neigh_modify options from efaa4c67

2017-10-16T13:37:27-05:00

Propogate the changes to npair_ssa_kokkos from npair_kokkos that support the new neigh_modify exclude molecule/intra and /inter options. Note: npair_ssa_kokkos could inherit from npair_kokkos to avoid this kind of missed change. Unfortunately, inheritance from templated classes is both tricky and messy, and not worth the complexity in this case, IMHO.

update USER-OMP code for shear history neighbor refactoring

2017-10-16T14:37:20-04:00

USER-DPD: remove unused coord2bin() variants, and add ISFINITE checks

2017-10-16T13:36:44-05:00

Merge pull request #693 from giacomofiorin/colvars-update

2017-10-13T17:25:06-06:00

Update Colvars to version 2017-10-11

2017-10-13T13:45:10-04:00

Notable features are the umbrella-integration based free energy estimator for eABF, and the traditional thermodynamic integration estimator now available for umbrella sampling, SMD, metadynamics. Also included are several small fixes. Below is a list of relevant commits in the Colvars repository since the last update. 321d06a 2017-10-10 Add macros to manage colvarscript commands [Giacomo Fiorin] 26c3bec 2017-10-09 Document coming availability of Lepton in LAMMPS [Giacomo Fiorin] cc8f249 2017-10-04 Clarify that SMP depends on code build [Giacomo Fiorin] 0b2ffac 2017-10-04 Summarize colvar definition options, clarify some details [Giacomo Fiorin] 28002e0 2017-10-01 Separate writing of restart file from other output (e.g. PMFs) [Giacomo Fiorin] 92f7c1d 2017-10-01 Deprecate colvarsTrajAppend [Giacomo Fiorin] 12a707f 2017-09-26 Accurate Jacobian calculation for RMSD variants [Jérôme Hénin] fe389c9 2017-09-21 Allow subtractAppliedForce with extended-L again [Jérôme Hénin] c050ce0 2017-09-18 Silence compiler warnings, remove Tabs [Giacomo Fiorin] cb41905 2017-01-11 Add base class for TI estimator in other biases than ABF [Giacomo Fiorin] a1bc676 2017-09-14 Avoid writing to unopened traj file [Jérôme Hénin] b58d8cd 2017-09-08 Function to check for overlapping groups [Jérôme Hénin] 1e5efec 2017-09-07 Check for overlapping groups in coordNum [Jérôme Hénin] 03a61a4 2017-04-06 Add UI-based estimator [fhh2626] ae43754 2017-08-17 Fix outputCenters parsing [Josh Vermaas] 1619e0e 2017-08-14 Delete static feature arrays in cvm destructor [Jérôme Hénin]

Fix compile errors from neigh history refactor

2017-10-13T10:49:31-06:00

Merge pull request #691 from akohlmey/collected-fixes

2017-10-13T09:50:03-06:00

Collected small changes for next patch

Merge pull request #689 from rbberger/pylammps_autocomplete_fix

2017-10-13T09:49:03-06:00

Limit IPython autocomplete to known commands and properties

Merge pull request #686 from giacomofiorin/lepton-library

2017-10-13T09:48:42-06:00

Add Lepton library within lib/colvars

Merge pull request #685 from ellio167/kim-api-v1.9.2

2017-10-13T09:48:16-06:00

Update lib/kim for kim-api-v1.9.2