search

Colvars / colvars

Collective variables library for molecular simulation and analysis programs
http://colvars.github.io/
GNU Lesser General Public License v3.0
196 stars 56 forks source link

Fix initialization of histogram output files and move it to the right place #675

Closed giacomofiorin closed 3 months ago

giacomofiorin commented 3 months ago

Gets rid of annoying messages like this:

colvars:   Histogram hist_t will be written to file ".hist_xi.dat"

while also avoiding doing this initialization inside the update() function

giacomofiorin commented 3 months ago

Needs fixing, convert do draft

jhenin commented 3 months ago

As soon as it passes regtests, I'm sold :-)