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| n.n.n / 2020-12-19 |
| ================== |
|
|
| * Merge pull request #15 from ltalirz/cleanup |
| * Updated VTK visualization to VTK 9 |
| * update version number |
| * repository cleanup |
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| v2.0.39 / 2020-12-05 |
| ==================== |
|
|
| * Bugfix: fixed the computation of the error bar (they were too high). |
| * Fixed compilation under macOS Big Sur. |
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| v2.0.38 / 2020-05-27 |
| ==================== |
|
|
| * Updated the submit-scripts for large batch simulations in the 'scripts' directory |
| * Updated partition factors for ReactionEnsembleAmmonia example |
| * Added examples from a forthcoming bookchapter |
| * Changed CO2 and N2 to shifted potentials in GenericZeolites and GenericMOFs |
| * Modified RXMC to avoid under/overflow in acceptance rule. |
| * Added option 'LnPartitionFunction' to enter ln(q/V) in units of ln(A^(-3)). |
| * Added reference to the README |
| * Fixed type: "gr/gr" should be "mg/g" |
| * Added ITQ-29-2x2x2 |
| * Added carbon monoxide |
| * Incorporated changes to make it possible to change the volume of the unit cell along a particular direction/directions. |
| * Do not check for energy-drift for MuPT-, MuPTPR-, and MuVT-ensembles |
| * 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') |
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| v2.0.37 / 2019-04-27 |
| ==================== |
|
|
| * Added FrameworkChangeMove CFCMC compatibility |
| * Prepared for upload to github |
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| v2.0.36 / 2019-01-06 |
| ==================== |
|
|
| * Prepared for upload to github |
|
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| v2.0.35 / 2018-07-22 |
| ==================== |
|
|
| * Added CFWidomProbability move; Fixed binary-restart to be backwards-compatible (from 2.0.35 onwards) |
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| v2.0.34 / 2018-07-05 |
| ==================== |
|
|
| * Set pseudo-atom to charged if a framework-atom from a CIF-file is charged, even though the pseudo-atom was defined without charge |
| * Fixed compiler error on some compilers (reported by N. Scott Bobbitt) |
|
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| v2.0.33 / 2018-06-29 |
| ==================== |
|
|
| * Updated bookkeeping for CFCMC and CB/CFCMC with grids |
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| v2.0.32 / 2018-06-29 |
| ==================== |
|
|
| * PDB-movies and CFCMC: Lambda is printed as the occupancy |
| * Added CRYST1-line to allcomponents pdb |
| * Modified VTK-files from 'SetAAFrames' to 'SetMultiSamples' (needed on some nvidia cards on linux) |
| * Python version bump |
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| v2.0.31 / 2018-05-08 |
| ==================== |
|
|
| * Added LTA dcTST example |
| * Minor fixes in documentation and example molecule definitions |
|
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| v2.0.30 / 2018-03-25 |
| ==================== |
|
|
| * Fixed degrees-of-freedom in GibbsIdentityChangeAdsorbateMove/GibbsIdentityChangeCationMove |
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| v2.0.29 / 2018-03-14 |
| ==================== |
|
|
| * Fixed Intra 1-4 bug for molecules (Reported by Hirad S. Salehi) |
|
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| v2.0.28 / 2018-03-05 |
| ==================== |
|
|
| * Changed criteria to detect identical framework-atoms when expanding spacegroup |
|
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| v2.0.27 / 2017-12-22 |
| ==================== |
|
|
| * Added examples for MuPT, MuPTPR and MuVT ensemble MD simulations. |
| * Implemented MuVT, MuPT, and MuPTPR ensembles for MD simulations. |
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| v2.0.26 / 2017-09-27 |
| ==================== |
|
|
| * Fixed adsorbate/cations Fourier energy for CFCMC |
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| v2.0.25 / 2017-09-06 |
| ==================== |
|
|
| * Added host-guest and guest-guest to SampleEnergyHistogram |
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| v2.0.24 / 2017-07-17 |
| ==================== |
|
|
| * Fixed error in 'AddRealMatrix6x6' and 'SubtractRealMatrix6x6' (they are now symmetric) |
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| v2.0.23 / 2017-07-12 |
| ==================== |
|
|
| * Removed erroneous debug-stop in 'SelectRandomMoleculeOfType' |
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| v2.0.22 / 2017-06-26 |
| ==================== |
|
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| * Report chemical potentials for individual components when using multiple phases in the new CFCMC GE |
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| v2.0.20 / 2017-06-18 |
| ==================== |
|
|
| * Fixed order of deletion in CFCRXMCLambdaChangeMove (previous fix only fixed half) |
| * Added Tutorial in Examples and Docs |
|
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| v2.0.19 / 2017-05-09 |
| ==================== |
|
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| * Changed condition for overlap for spacegroup-expanding back to previous definition |
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| v2.0.18 / 2017-04-04 |
| ==================== |
|
|
| * CFGibbsSwapFractionalMoleculeToOtherBoxMove: extended to handle flexible molecules |
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| v2.0.17 / 2017-04-01 |
| ==================== |
|
|
| * Extended CFGibbsFractionalToIntegerMove to multiple components |
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| v2.0.16 / 2017-04-01 |
| ==================== |
|
|
| * Fixed order of deletion in CFCRXMCLambdaChangeMove |
|
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| v2.0.15 / 2017-03-21 |
| ==================== |
|
|
| * Fixed errors in Hessian cation-cation minimization |
|
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| v2.0.14 / 2017-02-21 |
| ==================== |
|
|
| * Fixed memory allocation-error in core-shells (reported by Ismael) |
|
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| v2.0.13 / 2017-02-06 |
| ==================== |
|
|
| * Corrected CFMoleculePresent for new Gibbs CFCMC |
|
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| v2.0.12 / 2016-12-18 |
| ==================== |
|
|
| * Added check for enough reaction molecules in Gibbs-swap move |
| * Omit CFCRXMCLambdaChangeMove when no reactions defined |
|
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| v2.0.11 / 2016-12-05 |
| ==================== |
|
|
| * Added check for enough reaction molecules in identity-change move |
| * Fixed segmentation-fault in 'shell'-output |
| * Added 'shell'-output for frameworks |
|
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| v2.0.10 / 2016-08-29 |
| ==================== |
|
|
| * Error fixed (by Ozgur Yazaydin) in BoxShapeChangeMove |
| * Gibbs CFCMC example added using the new methodology of Poursaeidesfahani et al. (J. Chem. Theory Comput., 2016, 12 (4), pp 1481-1490) |
| * Small corrections for spectra, and cases without adsorbates |
| * Merge branch 'master' of ssh://itsaio.science.uva.nl/~raspa2-dev/RASPA-2.0 |
| * Added ortho C11, C12, C13 strains |
| * Added option to measure properties for CFCMC only when lambda is small ('MeasureLambdaBelow') |
|
|
| v2.0.9 / 2016-07-04 |
| =================== |
|
|
| * Added option to measure properties for CFCMC only when lambda is small ('MeasureLambdaBelow') |
|
|
| v2.0.8 / 2016-05-30 |
| =================== |
|
|
| * Fixes NPH-PR energy drift (reported by Ozgur Yazaydin |
| * Fixed limit length of file-name in 'output.c' |
| * Patch by Jure Varlec on configure.ac to allow specification different versions of blas, lapack and fftw |
|
|
| v2.0.7 / 2016-04-14 |
| =================== |
|
|
| * Bug fixed by Ozgur Yazaydin in routine 'CalculateEnergyDifferenceFrameworkMoveCharge' |
| * Added labeling of pseudo-atoms when reading cif-files from the chemical element when no explicit label (_atom_site_label) is given |
|
|
| v2.0.6 / 2016-03-05 |
| =================== |
|
|
| * Added modified TraPPE potential (Salvador Rodriguez Gomez and Ismael Matito Martos) |
| * Fixed error in binary restart for core-shell flexible framework |
|
|
| v2.0.5 / 2016-02-24 |
| =================== |
|
|
| * Error in tail-corrections introduced in 2.0.2 fixed (reported by Ismael Matito Martos) |
| * Added lambda-extrapolation to estimate the chemical potential for grand-canonical CFCMC |
|
|
| v2.0.4 / 2016-02-12 |
| =================== |
|
|
| * Added lambda-extrapolation to estimate the chemical potential for grand-canonical CFCMC |
|
|
| v2.0.3 / 2016-02-11 |
| =================== |
|
|
| * Fixed extrapolation in new Gibbs-CFCMC method and corrected inverse-density in ideal-gas term |
|
|
| v2.0.2 / 2016-02-11 |
| =================== |
|
|
| * Fixed error in non-default number of trial-moves for CBMC-Gibbs; Added new CFCMC-method for Gibbs (Ali Poursaeidesfahani, Ariana Torres-Knoop, David Dubbeldam, Thijs J.H. Vlugt). |
| * Fixed spaces in pdb-output |
|
|
| v2.0.1 / 2015-11-26 |
| =================== |
|
|
| * Fixed enthalpy of adsorption for mixture and cations |
| * Corrected an small error in the ideal-gas part of the fluctuation formula for the enthalpy of adsorption (at 300K it was about 0.5 kJ/mol off) |
| * Added MIE potential with cutoff |
| * Rewrite of Numerical-Recipes matrix-inverse as zero-based |
| * Fixed error in cation-cation intra Coulomb total energy (reported by José Manuel Vicent Luna) |
| * Added: enthalpy of adsorption corrected for CFMC |
| * Added: total heat of adsorption from components of the mixture and their measured mol-fractions |
| * Fixed binary-restart 'exchange the CF fractional particle' |
| * Added: Enthalpy of adsorption for mixtures (Ali Poursaeidesfahani) |
| * Add torsion potential: TRAPPE_DIHEDRAL_EXTENDED [5-parameters, p_0+p_1*cos(phi)+p_2*cos(2*phi)+p_3*cos(3*phi)+p_4*cos(4*phi)] |
| * Added MC-move: to exchange the CF fractional particle of a random component with a random integer molecule of the same component |
| * Uploaded to PyPI, can now be installed with 'pip install RASPA2' |
| * ln -s COPYING LICENSE.txt |
| * Updated README with links to public wiki |
| * Recommiting Yamil Colon's warnings.c/h changes to new repo |
| * Change default overlap-criteria in FreeEnergyProfile3D to remove artifacts in VTK pictures |
| * Added PrintEnergyStatusToStdOut and changed DebugEnergyStatus to print energy in Kelvin |
| * Added example 'UmbrellaSampling' |
| * Added example 'minimization of MIL-53 with water' |
| * Added pdf of the RASPA Molecular Simulation article |
| * Added averages to SampleProjectedLengthsDistributionFunction() |
| * Added SampleCOMDensityProfile3DVTKGrid to output the center-of-mass of molecule |
| * Added pdf 'On the Inner workings of Monte Carlo codes' |
|
|
| v2.0 / 2015-02-03 |
| ================= |
|
|
| * Initial Release RASPA-2.0 |
|
|
