Initial Folder Rework Implementation

Adds the Environment, External, Utils folder inside de DPpack. All classes are going to be implemented there
This commit is contained in:
2022-05-31 09:13:08 -03:00
parent f4e892cf34
commit 4ae8385918
23 changed files with 3458 additions and 3611 deletions

22
control.yml Normal file
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diceplayer:
maxcyc: 3
opt: no
nprocs: 4
qmprog: 'g16'
lps: no
ghosts: no
altsteps: 20000
dice:
ncores: 3
nmol: [1, 50]
dens: 0.75
nstep: [4000, 6000]
isave: 1000
ljname: 'phb.ljc'
outname: 'phb'
randominit: 'first'
gaussian:
level: 'MP2/aug-cc-pVDZ'
keywords: 'freq=intmodes'