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[pull] master from crest-lab:master #55

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merged 4 commits into from
Feb 3, 2025
Merged

[pull] master from crest-lab:master #55

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60d6008
changed keyword names to be consistent with publication
zellerf Feb 3, 2025
c3ba82d
Move "pgrad" and "pvgrad" to the existing keyword
pprcht Feb 3, 2025
c380da9
Update libpvol git submodule to latest commit at neudecker-group/libpvol
pprcht Feb 3, 2025
a277b55
changed libpvol keywords to be consistent with publication (#399)
pprcht Feb 3, 2025
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12 changes: 6 additions & 6 deletions src/parsing/parse_calcdata.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -239,11 +239,8 @@ subroutine parse_setting_auto(env,job,kv,rd)
job%id = jobtype%gfn0occ
case ('gfnff','gff','gfn-ff')
job%id = jobtype%gfnff
case ('pvol','libpvol')
case ('pvol','libpvol', 'pv')
job%id = jobtype%libpvol
case ('xhcff')
job%id = jobtype%libpvol
job%pvmodel=0
case ('none')
job%id = jobtype%unknown
case ('lj','lennard-jones')
Expand Down Expand Up @@ -406,16 +403,19 @@ subroutine parse_setting_auto(env,job,kv,rd)
case ('getsasa')
call get_atlist(env%ref%nat,job%getsasa,kv%value_c,env%ref%at)

case ('pvol_model')
case ('pvol_model','pgrad','pvgrad')
select case (kv%id)
case (valuetypes%int)
job%pvmodel = kv%value_i
case (valuetypes%string)
select case (kv%value_c)
case ('xhcff')
job%pvmodel = 0
case default
case ('analytic')
job%pvmodel = 1
case default
write (stdout,fmtura) kv%value_c
call creststop(status_config)
end select
case default
write (stdout,fmtura) trim(kv%rawvalue)
Expand Down
2 changes: 1 addition & 1 deletion subprojects/pvol
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Submodule pvol updated 5 files
+1 −1 README.md
+9 −14 src/calculator.f90
+3 −3 src/pv_engrad.f90
+3 −3 src/xhcff_engrad.f90
+152 −103 test/test_pvol.F90