Commits

Commits on May 27, 2020

Updated the submit-scripts for large batch simulations in the 'scripts' directory
daviddubbeldam
committedMay 27, 2020

Commits on Jan 27, 2020

Updated partition factors for ReactionEnsembleAmmonia example
daviddubbeldam
committedJan 27, 2020

Commits on Jan 23, 2020

Added examples from a forthcoming bookchapter
daviddubbeldam
committedJan 23, 2020

Commits on Jan 21, 2020

Changed CO2 and N2 to shifted potentials in GenericZeolites and GenericMOFs
daviddubbeldam
committedJan 21, 2020

Commits on Nov 23, 2019

• Modified RXMC to avoid under/overflow in acceptance rule.
daviddubbeldam
committedNov 23, 2019

Commits on Nov 22, 2019

Added reference to the README
daviddubbeldam
committedNov 22, 2019
• Fixed type: "gr/gr" should be "mg/g"
daviddubbeldam
committedNov 22, 2019

Commits on Oct 30, 2019

Incorporated changes to make it possible to change the volume of the unit cell along a particular direction/directions.

nakulrampal
authored and
daviddubbeldam
committedOct 30, 2019

Commits on Aug 24, 2019

Do not check for energy-drift for MuPT-, MuPTPR-, and MuVT-ensembles
daviddubbeldam
committedAug 24, 2019

Commits on Jul 15, 2019

• Fixed typo from 'J. Phys. Chem. B 1999, 103, 4508-4517' and changed torsion parameters 335.03 to 355.03 (as in 'J. Phys. Chem. B 1998, 102, 2569-2577')
daviddubbeldam
committedJul 15, 2019

Commits on Apr 27, 2019

Added FrameworkChangeMove CFCMC compatibility
daviddubbeldam
committedApr 27, 2019

Commits on Jan 8, 2019

Prepared for upload to github
daviddubbeldam
committedJan 8, 2019

Commits on Jul 22, 2018

Added CFWidomProbability move; Fixed binary-restart to be backwards-compatible (from 2.0.35 onwards)
daviddubbeldam
committedJul 22, 2018

Commits on Jul 5, 2018

Set pseudo-atom to charged if a framework-atom from a CIF-file is charged, even though the pseudo-atom was defined without charge
daviddubbeldam
committedJul 5, 2018

Commits on Jul 3, 2018

Fixed compiler error on some compilers (reported by N. Scott Bobbitt)
daviddubbeldam
committedJul 3, 2018

Commits on Jun 29, 2018

Updated bookkeeping for CFCMC and CB/CFCMC with grids
daviddubbeldam
committedJun 29, 2018
• PDB-movies and CFCMC: Lambda is printed as the occupancy
daviddubbeldam
committedJun 29, 2018

Commits on May 28, 2018

Python version bump
patrickfuller
committedMay 28, 2018

Commits on May 8, 2018

Added LTA dcTST example
daviddubbeldam
committedMay 8, 2018

Commits on Apr 3, 2018

Minor fixes in documentation and example molecule definitions
daviddubbeldam
committedApr 3, 2018

Commits on Mar 25, 2018

Fixed degrees-of-freedom in GibbsIdentityChangeAdsorbateMove/GibbsIdentityChangeCationMove
daviddubbeldam
committedMar 25, 2018

Commits on Mar 14, 2018

Fixed Intra 1-4 bug for molecules (Reported by Hirad S. Salehi)
daviddubbeldam
committedMar 14, 2018

Commits on Mar 5, 2018

Changed criteria to detect identical framework-atoms when expanding spacegroup
daviddubbeldam
committedMar 5, 2018

Commits on Dec 22, 2017

Added examples for MuPT, MuPTPR and MuVT ensemble MD simulations.
yazaydin
committedDec 22, 2017

Commits on Dec 18, 2017

Implemented MuVT, MuPT, and MuPTPR ensembles for MD simulations.
yazaydin
committedDec 18, 2017

Commits on Sep 27, 2017

Fixed adsorbate/cations Fourier energy for CFCMC
daviddubbeldam
committedSep 27, 2017

Commits on Sep 6, 2017

Added host-guest and guest-guest to SampleEnergyHistogram
daviddubbeldam
committedSep 6, 2017

Commits on Jul 17, 2017

Fixed error in 'AddRealMatrix6x6' and 'SubtractRealMatrix6x6' (they are now symmetric)
daviddubbeldam
committedJul 17, 2017

Commits on Jul 12, 2017

Removed erroneous debug-stop in 'SelectRandomMoleculeOfType'
daviddubbeldam
committedJul 12, 2017

Commits on Jun 26, 2017

Report chemical potentials for individual components when using multiple phases in the new CFCMC GE
daviddubbeldam
committedJun 26, 2017

Commits on Jun 18, 2017

Fixed order of deletion in CFCRXMCLambdaChangeMove (previous fix only fixed half)
daviddubbeldam
committedJun 18, 2017

Commits on May 25, 2017

Added Tutorial in Examples and Docs
daviddubbeldam
committedMay 25, 2017

Commits on May 9, 2017

Changed condition for overlap for spacegroup-expanding back to previous definition
daviddubbeldam
committedMay 9, 2017

Commits on Apr 4, 2017

CFGibbsSwapFractionalMoleculeToOtherBoxMove: extended to handle flexible molecules
daviddubbeldam
committedApr 4, 2017

Commits on Apr 1, 2017

Extended CFGibbsFractionalToIntegerMove to multiple components
daviddubbeldam
committedApr 1, 2017