Opening pull request - #64

Open

JNapoli wants to merge 144 commits into

leeping:masterfrom

Commits on Jan 23, 2014

Fix to polarization correction
Frank Lin
committed

Commits on Jan 28, 2014

Merge branch 'master' of github.com:leeping/forcebalance
Frank Lin
committed

Commits on Feb 11, 2014

Merge branch 'master' of https://github.com/leeping/forcebalance
Frank Lin
committed
Begin adding interface for RP contraction
Frank Lin
committed

Commits on Mar 19, 2014

Added RPMD kinetic energy calculation
Frank Lin
committed
Merge branch 'master' of github.com:leeping/forcebalance
Frank Lin
committed
test commit
Frank Lin
committed
Test
Frank Lin
committed
TEST
Frank Lin
committed
test1
Frank Lin
committed

Commits on Mar 20, 2014

CustomBondForce
Frank Lin
committed
CustomBondForce(error in getPerBondParameterName)
Frank Lin
committed

Commits on Mar 22, 2014

CustomBondForce(working version)
Frank Lin
committed

Commits on Mar 23, 2014

RPMD input should be list of integer not number
Frank Lin
committed

Commits on Mar 26, 2014

Energy estimator
Frank Lin
committed
Merge branch 'master' of github.com:leeping/forcebalance
Frank Lin
committed
Merge branch 'master' of github.com:leeping/forcebalance
Frank Lin
committed
Update rpmd energy estimating(centroid instead of primitive energy estimator)
Frank Lin
committed

Commits on Mar 27, 2014

Centroid Energy Estimator
Frank Lin
committed

Commits on Apr 2, 2014

test setposition
Frank Lin
committed

Commits on Apr 4, 2014

RPMD set_position (test)
Frank Lin
committed

Commits on Apr 5, 2014

Undo get multipole function
Frank Lin
committed

Commits on Apr 7, 2014

update energy estimator
Frank Lin
committed

Commits on Apr 9, 2014

Implement Potential and Kinetic energy calculators for RPMD simulation as function
Frank Lin
committed
Replace code that calculate quantum kinetic energy by function
Frank Lin
committed
Fix a few RPMD related bug
Frank Lin
committed
Adding centroid position calculator
Frank Lin
committed
Change nothing, just test
Frank Lin
committed
Fix some minor(but important!) bug.
Frank Lin
committed
Try again.
Frank Lin
committed

Commits on Apr 10, 2014

RPMD Virtual Site
Frank Lin
committed
change nothing
Frank Lin
committed
fix syntax error
Frank Lin
committed
Use centroid KE to calculate KE in RPMD
Frank Lin
committed

Commits on May 5, 2014

Edit the fractionation ratio energy function
Frank Lin
committed
edit HD
Frank Lin
committed
":"
Frank Lin
committed
undo last step
Frank Lin
committed

Commits on May 6, 2014

undo
Frank Lin
committed

Commits on May 14, 2014

Merge branch 'master' of https://github.com/frankmenglin/forcebalance
JNapoli
committed

Commits on May 16, 2014

Commits on May 18, 2014

Commits on May 19, 2014

Commits on May 28, 2014

Updated cctools version
Joseph Napoli
committed
Merge branch 'master' of github.com:leeping/forcebalance
Joseph Napoli
committed

Commits on Jun 2, 2014

Commits on Jun 3, 2014

Add code to average dipole values over all copies of an RPMD system.
JNapoli
committed

Commits on Jun 4, 2014

Commit cctools changes.
Joseph Napoli
committed
Fix merge conflict.
Joseph Napoli
committed

Commits on Jun 9, 2014

Commits on Jun 22, 2014

Commits on Jun 26, 2014

Commits on Jun 27, 2014

Commits on Jun 28, 2014

Commits on Jul 7, 2014

Test new centroid virial estimator.
JNapoli
committed

Commits on Jul 8, 2014

Try setting positions a different way.
Joe Napoli
committed

Commits on Jul 10, 2014

Commits on Jul 31, 2014

Add functions to calculate Cv for NVT simulation.
JNapoli
committed

Commits on Sep 18, 2014

Commits on Oct 13, 2014

Incorporate calculation of Cp analytic derivative for RPMD.
JNapoli
committed

Commits on Oct 14, 2014

Revert to original version of rpmd unit test
JNapoli
committed

Commits on Oct 23, 2014

Push changes for pull on ICME
JNapoli
committed

Commits on Oct 24, 2014

Commits on Oct 30, 2014

Merge leeping master
joe
committed

Commits on Nov 2, 2014

Commits on Nov 5, 2014

Add CopyCustomBondedParameters to use with qtip4pf
JNapoli
committed

Commits on Nov 8, 2014

Oops
JNapoli
committed

Commits on Nov 12, 2014

Commits on Nov 16, 2014

Revise postprocessing and gradient calculations for RPMD
JNapoli
committed

Commits on Jan 19, 2015

Push for pull to ICME
JNapoli
committed

Commits on Jan 24, 2015

Commits on Jan 26, 2015

Standardize control flow. Fix RPMDH bug.
JNapoli
committed

Commits on Feb 3, 2015

Standardize control flow for PIMD.
JNapoli
committed

Commits on Feb 11, 2015

Incorporate RPMD specific gradients into liquid.py
JNapoli
committed

Commits on Feb 13, 2015

Fix variable swap in npt_result pickle
JNapoli
committed

Commits on Feb 16, 2015

Change the way the heat capacity correction is calculated. Reflect this change in npt.py and liquid.py.
JNapoli
committed

Commits on Feb 21, 2015

Commits on Feb 24, 2015

Commits on Feb 28, 2015

Commits on Mar 14, 2015

Replace H in alpha grad with RPMDH
JNapoli
committed

Commits on Mar 25, 2015

CUDA platform is much faster for PIMD gas phase simulation
JNapoli
committed

Commits on Apr 16, 2015

Commits on Apr 17, 2015

Add pbc condition to setting of nonbonded cutoffs
JNapoli
committed

Commits on May 1, 2015

Add code to save centroids and only store one system copy.
JNapoli
committed

Commits on Jul 7, 2015

Fix a reference before assignment and nonbonded method in preparation for iAMOEBA
JNapoli
committed

Commits on Aug 26, 2015

Write AbInitio_LAMMPS target
JNapoli
committed

Commits on Aug 27, 2015

Some small bug fixes
JNapoli
committed

Commits on Oct 19, 2015

Commits on Oct 27, 2015

get_V function now returns forces if requested
JNapoli
committed

Commits on Nov 9, 2015

Merge branch 'lammps'
JNapoli
committed

Commits on Nov 16, 2015

Use reference for gas phase simulation on xstream for now
Joe Anthony Napoli III
committed
Debug statement for CUDA device
Joe Anthony Napoli III
committed

Commits on Nov 17, 2015

Remove duplicate calculation of centroids. Other minor edits
Joe Anthony Napoli III
committed
Merge branch 'master' of github.com:JNapoli/forcebalance
JNapoli
committed

Commits on Nov 21, 2015

Commits on Nov 26, 2015

Commits on Nov 27, 2015

Commits on Dec 2, 2015

Commits on Dec 21, 2015

Refactor lammpsio calculation of energy series
JNapoli
committed