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Fix API bug with no moveable objects #257

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merged 4 commits into from
Feb 17, 2025
Merged

Fix API bug with no moveable objects #257

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8fb9b43
Remove GRADIENTS keyword from API if there are no moveable dofs
godotalgorithm Feb 17, 2025
fe6e2ec
Bump patch level
godotalgorithm Feb 17, 2025
f146b07
Fix typo & logical flaw
godotalgorithm Feb 17, 2025
964eee0
Fix another typo
godotalgorithm Feb 17, 2025
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4 changes: 2 additions & 2 deletions CITATION.cff
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Original file line number Diff line number Diff line change
Expand Up @@ -2,9 +2,9 @@ cff-version: 1.2.0
message: "If you use this software for a scientific publication, please cite it as below."
title: MOPAC
type: software
version: 23.1.1
version: 23.1.2
doi: 10.5281/zenodo.6511958
date-released: 2025-02-11
date-released: 2025-02-17
authors:
- family-names: Moussa
given-names: "Jonathan E."
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6 changes: 4 additions & 2 deletions src/interface/mopac_api_operations.F90
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Expand Up @@ -63,7 +63,8 @@ module subroutine mopac_scf(system, state, properties) bind(c)
type(mopac_state), intent(inout) :: state
type(mopac_properties), intent(out) :: properties

keywrd = " 1SCF PULAY GRADIENTS BONDS"
keywrd = " 1SCF PULAY BONDS"
if (system%natom_move + system%nlattice_move > 0) keywrd = trim(keywrd) // " GRADIENTS"
call mopac_initialize(system)
if (.not. moperr) call mopac_load(state)
! call computational routine for SCF calculations
Expand Down Expand Up @@ -127,7 +128,8 @@ module subroutine mozyme_scf(system, state, properties) bind(c)
type(mozyme_state), intent(inout) :: state
type(mopac_properties), intent(out) :: properties

keywrd = " MOZYME 1SCF GRADIENTS ALLBONDS"
keywrd = " MOZYME 1SCF ALLBONDS"
if (system%natom_move + system%nlattice_move > 0) keywrd = trim(keywrd) // " GRADIENTS"
call mopac_initialize(system)
if (.not. moperr) call mozyme_load(state)
! call computational routine for SCF calculations
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