Commits

Commits on Aug 11, 2021

Updated scripts
daviddubbeldam
committedAug 11, 2021

Commits on Jun 15, 2021

Fix drift-error for minimizations
daviddubbeldam
committedJun 15, 2021

Commits on May 23, 2021

Fixed typos in the manual
daviddubbeldam
committedMay 23, 2021

Commits on May 21, 2021

Fixed typos in examples
daviddubbeldam
committedMay 21, 2021
Further updates to the manual
daviddubbeldam
committedMay 21, 2021

Commits on May 20, 2021

Fixed typo O_o2 in force fields
daviddubbeldam
committedMay 20, 2021
Initial update manual to 2.0.45
daviddubbeldam
committedMay 20, 2021
Updated examples
daviddubbeldam
committedMay 20, 2021

Commits on May 19, 2021

Bug-fix: computation of average excess loading at small pressures (difference is at most 1 molecule per uc)
daviddubbeldam
committedMay 19, 2021

Commits on May 14, 2021

Updated README
daviddubbeldam
committedMay 14, 2021
Improved intraframework 1-4 via torsions to excluded 1-3 in 5-membered rings
daviddubbeldam
committedMay 14, 2021

Commits on Apr 30, 2021

Fixed degree to rad bug in HARMONIC IMPROPER DIHEDRAL, HARMONIC COSINE IMPROPER DIHEDRAL, HARMONIC DIHEDRAL
daviddubbeldam
committedApr 30, 2021

Commits on Apr 29, 2021

Merge pull request iRASPA#21 from patrickfuller/openbabel-update
daviddubbeldam
authoredApr 29, 2021
Merge pull request iRASPA#22 from ltalirz/link-docs
daviddubbeldam
authoredApr 29, 2021
readme: add links to docs
ltalirz
committedApr 29, 2021

Commits on Apr 28, 2021

Support Open Babel >3 in python interface
patrickfuller
committedApr 28, 2021

Commits on Apr 9, 2021

Merge pull request iRASPA#20 from iRASPA/revert-19-patch-1
daviddubbeldam
authoredApr 9, 2021
Revert "corrected the formula to compute the reduced mass"
David Dubbeldam
authoredApr 9, 2021

Commits on Apr 8, 2021

Changed sysctl to utsname
daviddubbeldam
committedApr 8, 2021
Merge pull request iRASPA#19 from nakulrampal/patch-1
daviddubbeldam
authoredApr 8, 2021

Commits on Apr 4, 2021

corrected the formula to compute the reduced mass
nakulrampal
authoredApr 4, 2021

Commits on Feb 19, 2021

• Fixed print out of average temperature in MD
daviddubbeldam
committedFeb 19, 2021

Commits on Dec 26, 2020

Fixed 'cppcheck' warnings
daviddubbeldam
committedDec 26, 2020

Commits on Dec 23, 2020

• Cleanup of warnings.
daviddubbeldam
committedDec 23, 2020

Commits on Dec 19, 2020

Added ChangeLog and README
daviddubbeldam
committedDec 19, 2020
Merge pull request iRASPA#15 from ltalirz/cleanup
daviddubbeldam
authoredDec 19, 2020
Updated VTK visualization to VTK 9
daviddubbeldam
committedDec 19, 2020
update version version number
ltalirz
committedDec 19, 2020
repository cleanup
ltalirz
committedDec 19, 2020

Commits on Dec 5, 2020

• Bugfix: fixed the computation of the error bar (they were too high).
daviddubbeldam
committedDec 5, 2020

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