Software Releases

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Software Releases

MedeA 3.0    31 October 2019

 

MedeA 3.0 features: 
 

  • A complete user interface (UI) refresh with updated icons, improved user experience with responsive dialogs, and enhanced operating system compliance on both Windows and Linux improving usability and enabling users to conduct cutting edge research with maximal efficiency,

  • Builder capability extensions - facilitating the creation of complex crystalline and amorphous systems, 

  • A new module (Molecular Descriptors) - providing easy access to numerous topological and geometrical descriptors, in High-Throughput mode,

  • Updates to the MedeA Forcefield library with new forcefield types and parameter sets and extensions broadening coverage and improving simulation accuracy, 

  • Use of reactive forcefields to simulate deposition and etching processes, 

  • Calculation and Analysis extensions for Optical Spectra - providing the ability to predict colors of metals 

 

Description of MedeA 3.0 new features and enhancements

 

General

  • New GUI theme, identical on Linux and Windows

  • Enhanced high resolution and multi-screen support

  • Full compatibility with previous MedeA releases

  • Extensive and intensive documentation upgrades and updates

  • Visualization: new options for lighting

 

Builders and Editors

 

  • MedeA's Molecular and Crystal Builders: 

    • Fragments attachment (e.g. for passivation of a surface)

  • MedeA Amorphous Materials Builder: 

    • Coarse-grained systems support (use mass from forcefield file)

    • Updated orientation biasing for oriented film construction

    • Provision of both saved specific and immediate build options

 

Engines

 

  • MedeA VASP

    • Updated work function results handling in Flowcharts

    • Enhanced support for optical spectra and color prediction

    • Drude conductivity for optical properties of metals 

    • Automatic use of suitably fine energy grids for optical spectra calculations

  • MedeA LAMMPS

    • Improvements for switching between 3D and 2D periodicity

    • Default variables in all LAMMPS stages

    • Added support on NVIDIA GPUs

  • MedeA GIBBS

    • Complete final system update via .sci file

  • MedeA MOPAC 

    • Custom stage for fully customized MOPAC simulations

    • Extra Input enabled for all MOPAC flowchart stages

 

Property Modules

 

  • MedeA Electronics 

    • Access to the energy increment for numerical integration from the GUI of MedeA Electronics to fine-tune transport properties

    • Automated positioning of the Fermi level into the center of the gap for the derivation of transport properties

    • Additional transport functions: electronic fitness functions, inverse transport effective masses

  • MedeA QT

    • Complete handling of datasets with non-existing descriptors

    • Updated multi-row selection and editing capabilities

  • MedeA Deposition

    • Ability to use reactive forcefields to simulate deposition and etching processes

  • MedeA ForceField Optimizer (FFO)

    • Added support for ReaxFF potential

    • Improvements for Tersoff potential optimization

 

High-throughput

 

  • MedeA HT-Descriptors (New) 

    • HT-Descriptors for molecular species can now be easily calculated for the members of a structure list and used in creating QSPR/QSAR correlations, using MedeA QT.  

 

Forcefields

 

  • pcff+ : Forcefield extensions for: 

    • Al2O3 

    • alkyl-arsines 

    • Carboxylic esters 

    • cloro/fluoro hydrocarbons (HCFCs)

    • graphene oxide 

    • silica-siloxane interfacial regions

  • TraPPE-UA+: Forcefield extensions for: 

    • cyclic hydrocarbons 

    • alkyl-arsines

  • MedeA COMB3 & MedeA ReaxFF: addition of descriptions and parameters 

 

Analysis Tools

 

  • MedeA's Optical Spectra 

    • Automatic differentiation between optical properties of metals and semiconductors/insulators, as identified by VASP post-processing

    • Automatically retain the Drude conductivity from VASP post-processing

    • Automatically add Drude term for metallic systems, making use of the default Drude conductivity as calculated by VASP

    • Added transmission coefficient as a function of wave length and slab thickness

    • Attenuation and absorption coefficient

    • Enable customization of energy/wavelengths units

    • Visual color prediction upon reflection and transmission, for direction dependent optically anisotropic materials

    • CIE 1931 and 1964 color spaces upon reflection and transmission (direction dependent in case of optical anisotropy)

 

MedeA's JobServer & TaskServer

 

  • Enhanced MedeA JobServer performance (asynchronous, non blocking mode) 

  • Extensions for HTTPS support 

MedeA 2.22.6    5 December 2018

    1. LAMMPS deposition module

MedeA 2.22.5    12 November 2018

    1. MedeA-QT available for Windows and Linux

    2. MedeA-Phonon:

        - Thermodynamic functions available as variables from the Phonon stage

    3. MedeA-MT:

        - Thermal expansion: Grueneisen parameter calculated from elastic moduli according to Sanditov et al.

        - Option to control large files

        4. Various fixes and enhancements

MedeA 2.22.4    11 May 2018​

    1. Permit installation into directory containing spaces in path

MedeA 2.22.3    19 Apr 2018

        1. Gibbs:

        - extension of sorption stages to use "active system" for the solid

        - addition of final structure files (sci) for all GIBBS stages (including predefined subsets)

        2. JobServer:

        - increase robustness during start

    3. TaskServer:

        - added/extended options on how to control computing resources

            - catch and edge case when terminating task

        5. Electronic Transport:

        - proper scaling for Seebeck tensor

MedeA 2.22.2  30 Mar 2018

        1. MOPAC:

                - improvements on handling of the number of processors 

        2. LAMMPS:

                - addition of fix for image flags (cell offsets)

                - QEq options for COMB3, ReaXFF and EAM/Coul

        3. GIBBS:

                - fix for atomtypes ending with an apostrophe

                - sorbent set from active system

                - additional printable variables for sorption stages

        4. VASP:

                - enable additional input files or replacements for standard input files

                - post-processing enhancements

        5. Thermoset Builder:

                - additional printable variables

                - support of spaces in crosslink subset names

        6. Forcefields:

                - added hybrid ReaxFF/ZBL forcefield type

        7. TaskServer:

                - several improvements in the handling of tasks

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