Change Log

Keep track of the change history of RMCProfile package.

Version_7b.300

  • The first beta release of version 7.
  • Mixed phase RMC is availale.
  • Improved support for molecular potentials and rigid body refinements.
  • Automatic weight optimization.
  • Empirical resolution correction.

Version_6.7.9

  • POWGEN profile function support added.
  • For those packages with GPU accelerator enabled, one needs to pay attention to,
    • To enable the GPU accelerator, one needs to put GPU_ACCELERATOR :: in the main .dat control file.
    • The acceleration effect may not be obvious for small simulation box.
  • Update data2config to write out absorption coefficients for Bragg pattern refinement.
  • Mac BigSur package now changed to a DMG file – users can download the file and install the package by simply dragging and dropping.
  • Bug fixed with information not output to terminal if running time is less than 1 minute.
  • Two useful commands introduced, manual and tutorial, both of which can be executed from RMCProfile command window to open RMCProfile manual and tutorial PDF documentation, respectively.
  • Automatic weight adjustment enabled for BVS constraint.
  • Quite a few bugs fixed with RMCProfile tools.
  • Fix the bug with DShaper calculation for correcting nano-size effect.
  • Implement resolution correction for X-ray data using Topas profile.
  • Fix bugs with Bragg profile calculation involving absorption correction when using GSAS profile functions.
  • Patch for partial PDF calculation when using DShaper routine for nano-size effect correction.
  • Add in extra columns in F(Q) data file so that users can provide Q-dependent form factors.
  • Correction for resolution effect beyond Gaussian assumption for peak shape.
  • Using Topas profile for fitting Bragg data, for both non-magnetic and magnetic systems.
  • Collect configurations every certain accepted moves.
  • Statistics about generated and accepted moves will be accumulated from previous runs.
  • Several bugs fixed, such as that relevant to the using of ’Qbroad’ parameter for correction the broadening effect in r-space, etc.
  • Documentation up to date concerning our recent implementation for using Topas profile for Bragg fitting and resolution correction.

Version_6.7.8

  • Correction for nano-size effect has been implemented to cope with both regular and irregular shape nano-bodies.
  • Correction for the instrument resolution effect has been implemented following both Gaussian approximation and beyond.
  • We had a paper recently submitted on implementing the resolution effect beyond the Gaussian assumption for the peak shape. Once it got published, we will update the manual accordingly.
  • Windows GPU version of RMCProfile now is available in the packages provided here.
  • For Linux version, users are welcome to contact Yuanpeng Zhang at [email protected] to have a tryout.

Version_6.7.7

  • The magnetic implementation in this version has been debugged and tested to be working robustly.
  • Another major update is a new plot routine based on Python is included to replace the old ‘rmcplot’.
  • To use the new ‘rmcplotpy’ routine, one needs to have Python (>3.0) installed with matplotlib (>3.0). Users are strongly recommended to install Python with Anaconda and activate conda base environment by simply executing ‘conda activate’ from RMCProfile command window.

Version_6.7.6

  • The major change in this update is about the resolution correction.
  • Now a new routine has been implemented and the resolution correction has been tested robustly on data collected from various diffractometers with different peak shapes.
  • Previously, when dealing with the lattice structure calculation with data2config for unit cell with alpha not equal to 90 degrees, we have a serious bug – both data2config and RMCProfile gives the wrong lattice vectors which is crucial for atomic distances calculation. Now this bug has been fixed. For all the other lattice types, previous implementation works perfectly. Other bugs fixed include the using of potential constraint, Bragg hkl indeces search, etc.

Version_6.7.5

  • Automated weight optimization introduced for RMCProfile to work with multiple data section and constraints.
  • A few bugs fixed, concerning fitting X-ray data with fast Bragg approach, potential constraint working with weight optimization, etc.

Version_6.7.4

  • Topas profiles now implemented with the resolution matrix generated to account for the resolution effect.
  • The way to fit the X-ray data is changed as compared to previous version. Users are recommended to read the corresponding section in the manual for properly setting up the keywords for fitting X-ray data.
  • CUDA implementation to speed up for running with huge configuration file is also available. The package with CUDA enabled is not yet released to public. Please get in touch with the author at [email protected] if users want to try out.

Version_6.7.3

  • Functionality added to account for nano-size effect.
  • X-ray real space data is now fit internally, which means users now do not need to provide the real-space X-ray data even if they intend to do the fit in the real space. However, the fitting in real space relies on the providing of the reciprocal data.

Version_6.7.2

  • Update on resolution correction, dynamic weight adjustment, etc.

Version_6.7.1

  • Major update to make Bragg calculation fast, swap move enabled for EXAFS fitting, etc.
  • The program can now run in multiple-processor parallel way.

Version_6.7.0

  • More functionalities are available, including EXAFS data fitting, dummy data generation, X-ray real space data processed using the real X-ray way instead of the old ‘fake’ neutron way, etc.

Version_6.5.2

  • The old version, which is expected to be most stable but without advanced features, e.g. capability to fit the EXAFS data.