Finishes DiceInterface Refactoring and Continues Tests Implementation

This commit is contained in:
2023-04-24 12:15:51 -03:00
parent b869ee74fb
commit 9202331852
19 changed files with 629 additions and 190 deletions

View File

@@ -1,21 +1,22 @@
diceplayer:
maxcyc: 3
opt: no
ncores: 4
nprocs: 4
qmprog: 'g16'
lps: no
ghosts: no
altsteps: 20000
altsteps: 20000
dice:
ncores: 3
nmol: [1, 50]
dens: 0.75
nstep: [2000, 3000]
nstep: [2000, 3000, 4000]
isave: 1000
outname: 'phb'
progname: '~/.local/bin/dice'
ljname: 'phb.ljc'
randominit: 'always'
randominit: 'first'
gaussian:
qmprog: 'g16'