new function or data `gromacs.gmx_release` to indicate Gromacs release
orbeckst opened this issue · comments
Oliver Beckstein commented
As discussed in #159 (comment) the user should have a way to learn which release of Gromacs she is running. This could be a module level attribute
gromacs.gmx_release
or a function
gromacs.gmx_release()
that returns the release string from Gromacs, such as "2018.2" or "5.1.2" or "4.6.5".
Intended use
Allow user code to make decisions based on the Gromacs version.
if gromacs.gmx_release.startswith("4"):
# do something for classic Gromacs
else:
# do it the modern way
Mock implementation
(written in bash... we can write this properly with gromacs.GromacsCommand
and the detected driver command and pipes later...):
For Gromacs 4.x and
grompp -version 2>/dev/null | awk -F : '/G[rR][oO][mM][aA][cC][sS] version:/ {sub("[^0-9]*", "", $2); print $2}'
gives 4.6.5
For Gromacs 2018.2 and 5.x
gmx -version 2>/dev/null | awk -F : '/G[rR][oO][mM][aA][cC][sS] version:/ {sub("[^0-9]*", "", $2); print $2}'
gives 2018.2
or 5.1.2
.