Releases: moritzgubler/vc-sqnm
Releases · moritzgubler/vc-sqnm
1.2
1.1
Initial step size can now be estimated automatically. This can be done by setting the initial step size parameter to a negative value. The absolute value of this negative number is then interpreted as the parameter beta (see vc-sqnm paper).
Fixed bug in variable cell shape python version.
Version 1.0.1
Improved documentation and fixed bug when forces with norm zero were given to the SQNM object and print warning when the coordinates from the coordinates the SQNM methods expect.
1.0
imported sys