# Set PATH for psi4conda
psi4folder = get_global_settings("psi4.psi4conda_folder")
+ ncpus = get_global_settings("psi4.ncpus").to_i
orgpath = ENV["PATH"]
orgdir = Dir.pwd
if $platform == "win"
end
Dir.chdir(inpdir)
cmdline = "psi4 #{inpbase}"
+ if ncpus > 0
+ cmdline += " -n #{ncpus}"
+ end
hf_type = nil
nalpha = nil
nbeta = nil
+ outfile = inpdir + "/" + inpbody + ".out"
+ if File.exists?(outfile)
+ n = 1
+ while true
+ outbackfile = inpdir + "/" + inpbody + "~" + (n == 1 ? "" : "{#n}") + ".out"
+ break if !File.exists?(outbackfile)
+ n += 1
+ end
+ File.rename(outfile, outbackfile)
+ else
+ outbackfile = nil
+ end
+
# Timer callback
timer_count = 0
fplog = nil
end
timer_count = 0
if fplog == nil
- outfile = inpdir + "/" + inpbody + ".out"
if File.exists?(outfile)
- fplog = Kernel.open(inpdir + "/" + inpbody + ".out", "rt")
+ fplog = Kernel.open(outfile, "rt")
if fplog == nil
return true
end
return true
rescue => e
# Some error occurred during callback. Show the message in the console and abort.
- p e.message
- p e.backtrace
+ $stderr.write("#{e.message}\n")
+ $stderr.write("#{e.backtrace.inspect}\n")
return false
end
}
# Terminate callback
term_callback = lambda { |m, n|
- begin
- msg = "Psi4 execution of #{inpbase} "
- hmsg = "Psi4 "
- if n == 0
- msg += "succeeded."
- hmsg += "Completed"
- icon = :info
- else
- msg += "failed with status #{n}."
- hmsg += "Failed"
- icon = :error
- end
- msg += "\n(In directory #{inpdir})"
- ENV["PATH"] = orgpath
- Dir.chdir(orgdir)
- if mol != nil
- message_box(msg, hmsg, :ok, icon)
- end
- if n == 0
- # Try to load final lines of the logfile
- timer_count = 100
- timer_callback.call(m, n)
- # Try to load molden file if available
- mol.clear_basis_set
- mol.clear_mo_coefficients
- mol.set_mo_info(:type => hf_type, :alpha => nalpha, :beta => nbeta)
- molden = inpdir + "/" + inpbody +".molden"
- if File.exists?(molden)
- fp = Kernel.open(molden, "rt")
- mol.instance_eval { @lineno = 0 }
- begin
- # mol.@hf_type should be set before calling sub_load_molden
- mol.sub_load_molden(fp)
- fp.close
- rescue => e
- print(e.message + "\n")
- print(e.backtrace.inspect + "\n")
+ begin
+ msg = "Psi4 execution of #{inpbase} "
+ hmsg = "Psi4 "
+ if n == -1
+ msg += "cannot be started. Please examine Psi4 installation."
+ hmsg += "Error"
+ icon = :error
+ else
+ if n == 0
+ msg += "succeeded."
+ hmsg += "Completed"
+ icon = :info
+ else
+ msg += "failed with status #{n}."
+ hmsg += "Failed"
+ icon = :error
end
+ msg += "\n(In directory #{inpdir})"
+ end
+ ENV["PATH"] = orgpath
+ Dir.chdir(orgdir)
+ if mol != nil
+ message_box(msg, hmsg, :ok, icon)
+ end
+ if n == 0
+ # Try to load final lines of the logfile
+ timer_count = 100
+ timer_callback.call(m, n)
+ # Try to load molden file if available
+ mol.clear_basis_set
+ mol.clear_mo_coefficients
+ mol.set_mo_info(:type => hf_type, :alpha => nalpha, :beta => nbeta)
+ molden = inpdir + "/" + inpbody +".molden"
+ if File.exists?(molden)
+ fp = Kernel.open(molden, "rt")
+ mol.instance_eval { @lineno = 0 }
+ begin
+ # mol.@hf_type should be set before calling sub_load_molden
+ mol.sub_load_molden(fp)
+ fp.close
+ rescue => e
+ print(e.message + "\n")
+ print(e.backtrace.inspect + "\n")
+ end
+ end
+ elsif n == -1
+ # The child process actually did not start
+ # Restore the old file if outbackfile is not nil
+ if outbackfile && !File.exists?(outfile)
+ File.rename(outbackfile, outfile)
+ end
+ end
+ if outbackfile && File.exists?(outbackfile)
+ File.delete(outbackfile)
end
- end
rescue => e
- print("#{e.message}\n")
- print("#{e.backtrace.to_s}\n")
+ $stderr.write("#{e.message}\n")
+ $stderr.write("#{e.backtrace.inspect}\n")
end
true
}
-
if mol
pid = mol.call_subprocess_async(cmdline, term_callback, timer_callback)
if pid < 0
+ # This may not happen on OSX or Linux (don't know for MSW)
error_message_box("Psi4 failed to start. Please examine Psi4 installation.")
return -1
end
#item(:button, :title=>"Load Basis Set...", :action=>:load_basis_set_sub),
#-1, -1, -1,
# Line 9
- item(:checkbox, :title=>"Use secondary basis set", :tag=>"use_secondary_basis",
- :action=>lambda { |it|
- flag = (it[:value] != 0)
- set_attr("secondary_elements", :enabled=>flag)
- set_attr("secondary_basis", :enabled=>flag)
- }),
- -1, -1, -1,
+ #item(:checkbox, :title=>"Use secondary basis set", :tag=>"use_secondary_basis",
+ # :action=>lambda { |it|
+ # flag = (it[:value] != 0)
+ # set_attr("secondary_elements", :enabled=>flag)
+ # set_attr("secondary_basis", :enabled=>flag)
+ # }),
+ #-1, -1, -1,
# Line 10
- item(:text, :title=>" Elements"),
- item(:textfield, :width=>80, :tag=>"secondary_elements"),
- item(:text, :title=>"Basis set"),
- item(:popup, :subitems=>bset_desc, :tag=>"secondary_basis"),
+ #item(:text, :title=>" Elements"),
+ #item(:textfield, :width=>80, :tag=>"secondary_elements"),
+ #item(:text, :title=>"Basis set"),
+ #item(:popup, :subitems=>bset_desc, :tag=>"secondary_basis"),
# Line 11
item(:line),
-1, -1, -1,
h[tag] = it2[:value]
end
}
- h["basis"] = bset_desc[h["basis"]]
- h["secondary_basis"] = bset_desc[h["secondary_basis"]]
- h["dfttype"] = dfttype_desc[h["dfttype"]]
- h["runtype"] = runtype_desc[h["runtype"]]
- h["scftype"] = scftype_desc[h["scftype"]]
+ h["basis"] = bset_desc[h["basis"] || 0]
+ h["secondary_basis"] = bset_desc[h["secondary_basis"] || 0]
+ h["dfttype"] = dfttype_desc[h["dfttype"] || 0]
+ h["runtype"] = runtype_desc[h["runtype"] || 0]
+ h["scftype"] = scftype_desc[h["scftype"] || 0]
psi4_input_direct = mol.cmd_edit_psi4_input(mol.export_psi4(nil, h))
if psi4_input_direct
end_modal(0)
end
end
}
- set_attr("secondary_elements", :enabled=>(values["use_secondary_basis"] == 1))
- set_attr("secondary_basis", :enabled=>(values["use_secondary_basis"] == 1))
+ #set_attr("secondary_elements", :enabled=>(values["use_secondary_basis"] == 1))
+ #set_attr("secondary_basis", :enabled=>(values["use_secondary_basis"] == 1))
set_attr("dfttype", :enabled=>(values["dft"] == 1))
set_attr("use_internal", :enabled=>((values["runtype"] || 0) >= 2))
set_attr("psi4conda_folder", :enabled=>(values["execute_local"] == 1))
}
if hash[:status] == 0
# Specify basis by internal keys
- hash["basis"] = bset_desc[hash["basis"]]
- hash["secondary_basis"] = bset_desc[hash["secondary_basis"]]
- hash["dfttype"] = dfttype_desc[hash["dfttype"]]
- hash["runtype"] = runtype_desc[hash["runtype"]]
- hash["scftype"] = scftype_desc[hash["scftype"]]
+ hash["basis"] = bset_desc[hash["basis"] || 0]
+ hash["secondary_basis"] = bset_desc[hash["secondary_basis"] || 0]
+ hash["dfttype"] = dfttype_desc[hash["dfttype"] || 0]
+ hash["runtype"] = runtype_desc[hash["runtype"] || 0]
+ hash["scftype"] = scftype_desc[hash["scftype"] || 0]
basename = (self.path ? File.basename(self.path, ".*") : self.name)
fname = Dialog.save_panel("Export Psi4 input file:", self.dir, basename + ".in", "Psi4 input file (*.in)|*.in|All files|*.*")
return nil if !fname
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