| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| 1.2 | 2016-03-13 | ||
| 1.1.1 | 2016-03-13 | ||
| README | 2016-03-20 | 1.4 kB |
|
| Totals: 3 Items | 1.4 kB | 1 |
Latest version is 1.2, released Mar 12, 2016 [ Version history ] v1.2: 2016-03-12 -------------------- - Creates directories for output files if necessary. Existing files with the same name will be silently overwritten. - In the configuration file: added optional element with tag "ExtraPythonModule" to the "General" block. This module can contain user-defined functions and constants. - In the configuration file: added optional job "FreeEnergyFamily" to the "Jobs" block. - And most importantly, PyWham is now fully documented! v1.1.1: 2015-03-16 -------------------- - No need to include the path of pywhamlib in PYTHONPATH. Only need to include the path of wham.py in PATH. - Automatically selects the numpy float type to use. Most likely float128 on 64-bit systems and float96 on 32-bit systems. - In the configuration file: added optional element with tag "Filter" to the "General" block. This can be used to select a subset of the configuration space specified by the coordinates. - In the configuration file: added optional job "DensityOfStates" to the "Jobs" block. v1.1: 2015-02-17 -------------------- - The core modules have been rewritten using numpy. Now PyWham uses numpy.float128. This increases the floating point range to roughly exp(+/-11300). - Optimization has been done on a few routines such as the WHAM loop and heat capacity calculation.