Unverified Commit c109f778 authored by Christoph Junghans's avatar Christoph Junghans Committed by GitHub

Merge pull request #425 from votca/imc_fix

update_imc.sh: drop obsolete outfile option
parents 83d12de9 7576cd92
Pipeline #86400924 passed with stages
in 409 minutes and 38 seconds
......@@ -39,7 +39,7 @@ for group in $imc_groups; do
reg="$(csg_get_property cg.inverse.imc.${group}.reg ${default_reg})" #filter me away
is_num "${reg}" || die "${0##*/}: value of cg.inverse.imc.${group}.reg should be a number"
msg "solving linear equations for imc group '$group' (regularization ${reg})"
critical csg_imc_solve --imcfile "${group}.imc" --gmcfile "${group}.gmc" --idxfile "${group}.idx" --regularization "${reg}" --outputfile "${group}.sol"
critical csg_imc_solve --imcfile "${group}.imc" --gmcfile "${group}.gmc" --idxfile "${group}.idx" --regularization "${reg}"
for_all "non-bonded bonded" do_external imc purify
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment