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He-CO(A)
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Ab initio points
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fit.sci
=======

https://www.theochem.ru.nl/docs

# configure git, create .gitconfig


# initial setup

git config --global --add safe.directory /vol/thchem/git/HeCO_a3Pi_CC

mkdir runs
cd runs
git clone lilo.science.ru.nl:/vol/thchem/git/HeCO_a3Pi_CC HeCO_1
cd HeCO_1

# testrun with default input from job_CC.sci

./job_CC.sh

# new run with input from Json

vi par3.json5

# Set Json input file:
Jq -S -f par3.json5

# Check json5 format with linux command:

JsonRewrite par3.json5 | jq .

# Check database from DB_CURRENT environment variable
Jq -g -pp

# run job

./job_CC.sh >& par3.out

# Run a job in background for each partial wave F:

./bat1.sh par:par2.json5

# Let each background job do 3 partial waves F:

./bat1.sh par:par2.json5 nf:3

# Use multiple cluster nodes

# example in par3.json5 you have:
# F = Fmin:Fstep:Fmax = 0:1:59
# run on three cluster nodes:
# Overwrite Fmax in first job:

# on cn10:
./bat1.sh par:par3.json5 Fmax:19         nf:2 # this will start 10 jobs

# on cn11:
./bat1.sh par:par3.json5 Fmin:20 Fmax:39 nf:2 # this will start 10 jobs

# on cn31:
./bat1.sh par:par3.json5 Fmin:40 Fmax:59      # this will start 20 jobs