@@ -160,6 +160,13 @@ Changes from version 2.4 which are relevant for developers:
...
@@ -160,6 +160,13 @@ Changes from version 2.4 which are relevant for developers:
For users:
For users:
- in \ref SAXS the keyword ADDEXP is removed. Furthemore, SAXS intensities are automatically normalised for I(0)=1, in case experimental data are provided, the intensity is rescaled with the intensity of the lowest q provided. As a consequence SCALEINT is only needed for additional adjustments.
- in \ref SAXS the keyword ADDEXP is removed. Furthemore, SAXS intensities are automatically normalised for I(0)=1, in case experimental data are provided, the intensity is rescaled with the intensity of the lowest q provided. As a consequence SCALEINT is only needed for additional adjustments.
- gromacs patch updated to gromacs 2018.5
- gromacs patch updated to gromacs 2018.5
- Fixed a bug in gromacs patch that was resulting in incorrect number of threads (0) set when not explicitly using `-ntomp` on the
command line or setting `OMP_NUM_THREADS` (see \issue{446}). To apply this fix you need to re-patch gromacs.
Notice that setting the number of threads to zero might lead to inconsistent results when using secondary structure variables
or other multicolvars.
- Fixed PLUMED so that when zero threads are selected from gromacs (see previous fix) the number of used threads is set to 1.
This fix allows to use a GROMACS executable patched with PLUMED 2.5.0 and linked at runtime with PLUMED 2.5.1 without introducing
errors. However, re-patching is preferred since it selectes the correct number of threads.
- Python wrappers:
- Python wrappers:
- Fixed building of python interface on MacOS Mojave (see \issue{445}, thanks to Omar Valsson).
- Fixed building of python interface on MacOS Mojave (see \issue{445}, thanks to Omar Valsson).
- Numpy is not required anymore at build time (though it is required at runtime for our tests).
- Numpy is not required anymore at build time (though it is required at runtime for our tests).
