Initial Translation of Gaussian Processes and Packaging of DicePlayer python module

This commit adds the methods that were present in the Gaussian.py file into the SetGlobals.py file and packages the program into a diceplayer module so it can be ran using 'python3 -m diceplayer' Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
2021-12-03 21:28:27 +00:00
parent 49d509029f
commit 2a4e9eff0c
15 changed files with 1088 additions and 337 deletions
--- a/control.in
+++ b/control.in
@@ -1,6 +1,6 @@
 # diceplayer
 maxcyc = 3
-opt = NO
+opt = YES
 nprocs = 4
 qmprog = g16
 lps = no
@@ -11,7 +11,7 @@ altsteps = 20000
 ncores = 3
 nmol = 1 50
 dens = 0.75
-nstep = 40000 60000 50000
+nstep = 4000 6000
 isave = 1000
 ljname = phb.ljc
 outname = phb