--- tests/pwscf.tcl.orig 2020-06-06 15:50:46.000000000 -0700 +++ tests/pwscf.tcl 2020-06-07 16:04:58.000000000 -0700 @@ -37,36 +37,37 @@ set scripting(verbosity) 0 - chdir [file join $env(XCRYSDEN_TOPDIR) examples PWSCF_files] + #chdir $env(XCRYSDEN_SCRATCH) + set inppath [file join $env(XCRYSDEN_TOPDIR) examples PWSCF_files] # PWscf input version < 1.2 putsFlush stderr "\n\n\nChecking the pwscfInput<1.2 filter\n\n\n" - scripting::exec scripting::filter::pwscfInput EthAl001-2x2.inp 2 { + scripting::exec scripting::filter::pwscfInput [file join $inppath EthAl001-2x2.inp] 2 { 1 13 2 6 3 1 } # PWscf input version >= 1.2 - scripting::exec scripting::filter::pwscfInput CH3Rh111.inp 2 + scripting::exec scripting::filter::pwscfInput [file join $inppath CH3Rh111.inp] 2 putsFlush stderr "\n\n\nChecking the pwscfInput>=1.2 filter\n\n\n" # PWscf output version < 1.2 foreach option {-ic -oc -lc -a} { putsFlush stderr "\n\n\nChecking the pwscfOutput<1.2 filter option=$option\n\n\n" - scripting::exec scripting::filter::pwscfOutput $option EthAl001-2x2.out 2 { + scripting::exec scripting::filter::pwscfOutput $option [file join $inppath EthAl001-2x2.out] 2 { 1 13 2 6 3 1 } } # PWscf output version == 1.2 foreach option {-ic -oc -lc -a} { putsFlush stderr "\n\n\nChecking the pwscfOutput==1.2 filter option=$option\n\n\n" - scripting::exec scripting::filter::pwscfOutput $option CH3Rh111.out 2 + scripting::exec scripting::filter::pwscfOutput $option [file join $inppath CH3Rh111.out] 2 } # PWscf output version > 1.2 - chdir [file join $env(XCRYSDEN_TOPDIR) tests data] + set inppath [file join $env(XCRYSDEN_TOPDIR) tests data] foreach option {-ic -oc -lc -a} { putsFlush stderr "\n\n\nChecking the pwscfOutput>1.2 filter option=$option\n\n\n" - scripting::exec scripting::filter::pwscfOutput $option PWscf_output_v1.3.1.out 2 + scripting::exec scripting::filter::pwscfOutput $option [file join $inppath PWscf_output_v1.3.1.out] 2 } } {