ncomps = mol.sub_load_gamess_log_basis_set(bs_lines, lineno + i)
end
rescue
- puts $!.to_s
- puts $!.backtrace.inspect
+ $stderr.write($!.to_s + "\n")
+ $stderr.write($!.backtrace.inspect + "\n")
end
last_i = j
else
mol.sub_load_gamess_log_mo_coefficients(mo_lines, lineno + i, ncomps)
end
rescue
- puts $!.to_s
- puts $!.backtrace.inspect
+ $stderr.write($!.to_s + "\n")
+ $stderr.write($!.backtrace.inspect + "\n")
end
last_i = j
elsif line =~ /NSERCH: *([0-9]+)/
fp.print "# Generated by Molby at #{now}\n"
fp.print "import sys\n"
fp.print "import re\n"
+ fp.print "base = re.sub('\\.\\w*$', '', sys.argv[1]) # Basename of the input file\n"
fp.print "molecule mol {\n"
charge = Integer(hash["charge"])
mult = Integer(hash["mult"])
fp.printf " %d %d\n", charge, mult
end
atoms.each { |ap|
- fp.printf "%-8s %10.6f %10.6f %10.6f\n", ap.element, ap.x, ap.y, ap.z
+ fp.printf "%-8s %16.12f %16.12f %16.12f\n", ap.element, ap.x, ap.y, ap.z
}
+ use_symmetry = Integer(hash["use_symmetry"])
+ move_to_com = Integer(hash["move_to_com"])
+ do_reorient = Integer(hash["do_reorient"])
+ if move_to_com == 0
+ fp.print "nocom\n"
+ end
+ if do_reorient == 0
+ fp.print "noreorient\n"
+ end
+ if use_symmetry == 0
+ fp.print "symmetry c1\n"
+ end
fp.print "units angstrom\n"
fp.print "}\n"
fp.print "set basis #{hash['basis']}\n"
- if hash['scftype'] != "RHF"
- fp.print "set reference #{hash['scftype']}\n"
- end
+ fp.print "set reference #{hash['scftype']}\n"
options = "return_wfn=True"
if hash['dft'] != 0
options += ", dft_functional='#{hash['dfttype']}'"
end
runtype = hash['runtype'].downcase
fp.print "energy, wfn = #{runtype}('scf', #{options})\n"
- fp.print "wfn.write_molden(re.sub('\\.\\w*$', '.molden', sys.argv[1]))\n"
+ fp.print "wfn.write_molden(f'{base}.molden')\n"
+ if hash['run_junpa'] != 0
+ fp.print "\n"
+ fp.print "# Interface for JANPA\n"
+ fp.print "# cf. https://sourceforge.net/p/janpa/wiki/psi4Examples/\n"
+ fp.print "d = wfn.Da().to_array()\n"
+ fp.print "s = wfn.S().to_array()\n"
+ fp.print "c = wfn.Ca().to_array()\n"
+ fp.print "occs = c.T.dot(s.dot(d).dot(s).dot(c))\n"
+ fp.print "molden(wfn, f'{base}.da.molden', density_a = psi4.core.Matrix.from_array(occs))\n"
+ end
end
if fname == nil
s = fp.buffer
end
end
- # Execute Psi4 (inferior copy of rungms script)
+ def Molecule.is_java_available
+ if $platform == "win"
+ f = get_global_settings("java_home")
+ if f
+ ENV["JAVA_HOME"] = f
+ if !ENV["PATH"].split(";").find { |e| e == "#{f}\\bin" }
+ ENV["PATH"] = "#{f}\\bin;" + ENV["PATH"]
+ end
+ end
+ end
+ return (call_subprocess("java -version", nil) == 0)
+ end
+
+ def Molecule.make_java_available
+ if $platform == "win"
+ fname = Dialog.open_panel("Locate JDK Folder (if you have one):", "c:\\", nil, true)
+ return false if fname == nil
+ fname.sub!(/\//, "\\")
+ if File.exists?("#{fname}\\bin\\java.exe")
+ set_global_settings("java_home", fname)
+ if Molecule.is_java_available()
+ return true
+ end
+ end
+ error_message_box("Cannot run Java. Please examine your installation again.")
+ return false
+ elsif $platform == "mac"
+ message_box("Please download OpenJDK, and move it into /Library/Java/JavaVirtualMachines folder.", "Install Java", :ok)
+ return false
+ else
+ message_box("Please install Java virtual machine.", "Install Java", :ok)
+ return false
+ end
+ end
+
+ # Execute JANPA
+ # inppath is the input file minus extention
+ # mol is the molecule (may be nil)
+ def Molecule.execute_janpa(inppath, mol, spherical)
+ # nbo_desc = # JANPA
+ janpa_dir = "#{ResourcePath}/JANPA"
+ status = 0
+ outfile = "#{inppath}.janpa.log"
+ if spherical
+ cmd1 = ["java", "-jar", "#{janpa_dir}/molden2molden.jar", "-NormalizeBF", "-i", "#{inppath}.da.molden", "-o", "#{inppath}.in.molden"]
+ cmd2 = nil
+ else
+ cmd1 = ["java", "-jar", "#{janpa_dir}/molden2molden.jar", "-frompsi4v1mo", "-NormalizeBF", "-cart2pure", "-i", "#{inppath}.da.molden", "-o", "#{inppath}.in.molden"]
+ cmd2 = ["java", "-jar", "#{janpa_dir}/molden2molden.jar", "-frompsi4v1mo", "-NormalizeBF", "-cart2pure", "-i", "#{inppath}.molden", "-o", "#{inppath}.spherical.molden"]
+ end
+ cmd3 = ["java", "-jar", "#{janpa_dir}/janpa.jar", "-i", "#{inppath}.in.molden"]
+ ["nao", "pnao", "aho", "lho", "lpo", "clpo"].each { |type|
+ generate = (get_global_settings("psi4.#{type}").to_i != 0)
+ if type == "pnao" || type == "nao" || type == "lho"
+ # PLHO is generated within Molby from JANPA NAO/PNAO/LHO
+ generate ||= (get_global_settings("psi4.plho").to_i != 0)
+ end
+ if generate
+ cmd3.push("-#{type.upcase}_Molden_File", "#{inppath}.#{type.upcase}.molden")
+ end
+ }
+ # show_progress_panel("Executing JANPA...")
+ procname = "molden2molden"
+ flag = call_subprocess(cmd1, procname, nil, outfile)
+ if flag && cmd2 != nil
+ procname = "molden2molden"
+ flag = call_subprocess(cmd2, procname, nil, ">>#{outfile}")
+ end
+ if flag
+ procname = "janpa"
+ flag = call_subprocess(cmd3, procname, nil, ">>#{outfile}")
+ end
+ if flag
+ if mol
+ # import JANPA log and molden output
+ # Files: inppath.janpa.log, inppath.{NAO,PNAO,AHO,LHO,LPO,CLPO,spherical}.molden
+ mol.sub_load_janpa_log(inppath)
+ end
+ hide_progress_panel
+ else
+ status = $?.exitstatus
+ hide_progress_panel
+ message_box("Execution of #{procname} failed with status #{status}.", "JANPA Failed")
+ end
+ return status
+ end
+
+ # Execute Psi4
# inpname is the input file
# mol (optional) is the molecule from which the Psi4 input was built.
def Molecule.execute_psi4(inpname, mol = nil)
# 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"
ENV["PATH"] = "#{psi4folder}/bin:#{psi4folder}/condabin:" + ENV["PATH"]
end
Dir.chdir(inpdir)
- cmdline = "psi4 #{inpbase}"
+ cmdargv = ["psi4", "#{inpbase}"]
+ if ncpus > 0
+ cmdargv.push("-n", "#{ncpus}")
+ end
hf_type = nil
nalpha = nil
nbeta = nil
+ spherical = false
- 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 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
- end
- rescue => e
- print("#{e.message}\n")
- print("#{e.backtrace.to_s}\n")
+ 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
- true
- }
-
+ File.rename(outfile, outbackfile)
+ else
+ outbackfile = nil
+ end
+
+ # Timer callback
timer_count = 0
fplog = nil
last_size = 0
end
timer_count = 0
if fplog == nil
- fplog = Kernel.open(inpdir + "/" + inpbody + ".out", "rt")
- if fplog == nil
- return true
+ if File.exists?(outfile)
+ fplog = Kernel.open(outfile, "rt")
+ if fplog == nil
+ return true
+ end
+ last_size = 0
+ else
+ return true # Skip until outfile is available
end
- last_size = 0
end
fplog.seek(0, IO::SEEK_END)
current_size = fplog.tell
end
# Does this geometry differ from the last one?
vecs.length.times { |i|
- if (mol.atoms[i].r - vecs[i]).length2 > 1.0e-14
+ if (mol.atoms[i].r - vecs[i]).length2 > 1.0e-20
# Create a new frame and break
mol.create_frame
vecs.length.times { |j|
energy = Float($1)
mol.set_property("energy", energy)
mol.show_text("Frame: #{mol.nframes - 1}\nEnergy: #{energy}")
+ print("Frame: #{mol.nframes - 1} Energy: #{energy}\n")
if line =~ /RHF/
hf_type = "RHF"
elsif line =~ /UHF/
nalpha = Integer($1)
elsif line =~ /^ *Nbeta *= *(\d+)/
nbeta = Integer($1)
+ elsif line =~ /^ *Spherical Harmonics\?: *(\w+)/
+ spherical = ($1 == "true")
end
end
if next_index > 0
- lines.slice!(next_index, lines.length - next_index)
+ lines.slice!(0, next_index)
next_index = 0
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|
+ do_janpa = false
+ 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
+ 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
+ $stderr.write("#{e.message}\n")
+ $stderr.write("#{e.backtrace.inspect}\n")
+ end
+ end
+ if (get_global_settings("psi4.run_janpa").to_i == 1)
+ do_janpa = true
+ Molecule.execute_janpa(inpdir + "/" + inpbody, mol, spherical)
+ 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
+ ENV["PATH"] = orgpath
+ Dir.chdir(orgdir)
+ if mol != nil
+ message_box(msg, hmsg, :ok, icon)
+ end
+ rescue => e
+ $stderr.write("#{e.message}\n")
+ $stderr.write("#{e.backtrace.inspect}\n")
+ end
+ print("% ")
+ true
+ }
if mol
- pid = mol.call_subprocess_async(cmdline, term_callback, timer_callback)
+ pid = mol.call_subprocess_async(cmdargv, 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
else
- status = call_subprocess(cmdline, "Running Psi4")
+ status = call_subprocess(cmdargv, "Running Psi4")
term_callback.call(nil, status)
return status
end
dfttype_desc = ["B3LYP"]
runtype_desc = ["Energy", "Optimize"]
scftype_desc = ["RHF", "ROHF", "UHF"]
-# nbo_desc = ["nao", "nbo", "nho", "nlmo", "pnao", "pnbo", "pnho", "pnlmo"]
+ nbo_desc = ["nao", "pnao", "aho", "lho", "lpo", "clpo"] # JANPA
user_input = Hash.new
- defaults = {"scftype"=>0, "runtype"=>0, "use_internal"=>1, "eliminate_freedom"=>1, "charge"=>"0", "mult"=>"1",
+ defaults = {"scftype"=>0, "runtype"=>0, "move_to_com"=>0, "do_reorient"=>0,
+ "use_symmetry"=>0, "charge"=>"0", "mult"=>"1",
"basis"=>1, "use_secondary_basis"=>0, "secondary_elements"=>"",
"secondary_basis"=>8, "esp"=>0, "ncpus"=>"1"}
psi4_input_direct = nil
set_attr("psi4conda_folder", :value=>fname)
end
layout(4,
- # Line 1
+ # ------
item(:text, :title=>"SCF type"),
item(:popup, :subitems=>scftype_desc, :tag=>"scftype"),
item(:text, :title=>"Run type"),
- item(:popup, :subitems=>runtype_desc, :tag=>"runtype",
- :action=>lambda { |it| set_attr("use_internal", :enabled=>(it[:value] >= 2)) } ),
- # Line 2
- item(:checkbox, :title=>"Use internal coordinates for structure optimization", :tag=>"use_internal"),
+ item(:popup, :subitems=>runtype_desc, :tag=>"runtype"),
+ # ------
+ item(:checkbox, :title=>"Detect symmetry", :tag=>"use_symmetry"),
+ -1, -1, -1,
+ # ------
+ item(:checkbox, :title=>"Move the molecule to the center of mass", :tag=>"move_to_com"),
-1, -1, -1,
- # Line 3
- item(:checkbox, :title=>"Eliminate translation and rotational degrees of freedom", :tag=>"eliminate_freedom"),
+ # ------
+ item(:checkbox, :title=>"Rotate the molecule to the symmetry principle axes", :tag=>"do_reorient"),
-1, -1, -1,
- # Line 4
+ # ------
item(:text, :title=>"Charge"),
item(:textfield, :width=>80, :tag=>"charge"),
item(:text, :title=>"Multiplicity"),
item(:textfield, :width=>80, :tag=>"mult"),
- # Line 5
+ # ------
item(:checkbox, :title=>"Use DFT", :tag=>"dft",
:action=>lambda { |it| set_attr("dfttype", :enabled=>(it[:value] != 0)) } ),
-1,
item(:text, :title=>"DFT type"),
item(:popup, :subitems=>dfttype_desc, :tag=>"dfttype"),
- # Line 6
+ # ------
item(:line),
-1, -1, -1,
- # Line 7
+ # ------
item(:text, :title=>"Basis set"),
item(:popup, :subitems=>bset_desc, :tag=>"basis"),
-1,
-1,
- # Line 8
+ # ------
#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,
- # 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"),
- # Line 11
+ # ------
+ #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(:text, :title=>" Elements"),
+ #item(:textfield, :width=>80, :tag=>"secondary_elements"),
+ #item(:text, :title=>"Basis set"),
+ #item(:popup, :subitems=>bset_desc, :tag=>"secondary_basis"),
+ # ------
item(:line),
-1, -1, -1,
- # Line 12
+ # ------
#item(:checkbox, :title=>"Calculate electrostatic potential (ESP)", :tag=>"esp"),
#-1, -1, -1,
- # Line 13
+ # ------
#item(:line),
#-1, -1, -1,
- # Line 14
- #item(:checkbox, :title=>"Include NBO instructions", :tag=>"include_nbo",
- # :action=>lambda { |it|
- # flag = (it[:value] != 0)
- # nbos.each { |nbo| set_attr(nbo, :enabled=>flag) }
- # }),
- #-1, -1, -1,
- # Line 15
- #item(:checkbox, :title=>"NAO", :tag=>"nao"),
- #item(:checkbox, :title=>"NBO", :tag=>"nbo"),
- #item(:checkbox, :title=>"NHO", :tag=>"nho"),
- #item(:checkbox, :title=>"NLMO", :tag=>"nlmo"),
- # Line 16
- #item(:checkbox, :title=>"PNAO", :tag=>"pnao"),
- #item(:checkbox, :title=>"PNBO", :tag=>"pnbo"),
- #item(:checkbox, :title=>"PNHO", :tag=>"pnho"),
- #item(:checkbox, :title=>"PNLMO", :tag=>"pnlmo"),
- # Line 17
+ # ------
+ item(:checkbox, :title=>"Run JANPA after Psi4", :tag=>"run_janpa",
+ :action=>lambda { |it|
+ flag = (it[:value] != 0)
+ nbo_desc.each { |nbo| set_attr(nbo, :enabled=>flag) }
+ }),
+ -1, -1, -1,
+ # ------
+ item(:checkbox, :title=>"NAO", :tag=>"nao"),
+ item(:checkbox, :title=>"PNAO", :tag=>"pnao"),
+ item(:checkbox, :title=>"AHO", :tag=>"aho"),
+ item(:checkbox, :title=>"LHO", :tag=>"lho"),
+ # ------
+ item(:checkbox, :title=>"PLHO*", :tag=>"plho"),
+ item(:checkbox, :title=>"LPO", :tag=>"lpo"),
+ item(:checkbox, :title=>"CLPO", :tag=>"clpo"),
+ -1,
+ # ------
+ item(:text, :title=>"* Not JANPA original; Molby extension", :font=>[9]),
+ -1, -1, -1,
+ # ------
item(:line),
-1, -1, -1,
- # Line 18
+ # ------
item(:checkbox, :title=>"Execute Psi4 on this machine", :tag=>"execute_local",
:action=>lambda { |it|
flag = (it[:value] != 0)
set_attr("psi4conda_folder", :enabled=>flag)
- set_attr("select_path", :enabled=>flag)
+ set_attr("select_folder", :enabled=>flag)
set_attr("ncpus", :enabled=>flag)
}),
-1, -1, -1,
- # Line 19
- item(:text, :title=>" Folder"),
+ # ------
+ item(:text, :title=>" Psi4 Folder"),
item(:textfield, :width=>300, :tag=>"psi4conda_folder"),
-1, -1,
- # Line 20
+ # ------
-1,
- item(:button, :title=>"Select Path...", :tag=>"select_path", :action=>:select_psi4_folder),
+ item(:button, :title=>"Select Folder...", :tag=>"select_folder", :action=>:select_psi4_folder),
-1, -1,
# item(:button, :title=>"Optional Scripts...", :action=>:set_optional_scripts),
- # Line 21
+ # ------
item(:text, :title=>" N of CPUs"),
item(:textfield, :width=>80, :tag=>"ncpus"),
-1, -1,
- # Line 22
+ # ------
item(:line),
-1, -1, -1,
- # Line 23
+ # ------
item(:button, :title=>"Edit Psi4 Input and Go", :action=>lambda { |it|
h = Hash.new
each_item { |it2|
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))
+ set_attr("select_folder", :enabled=>(values["execute_local"] == 1))
set_attr("ncpus", :enabled=>(values["execute_local"] == 1))
#nbos.each { |nao|
# set_attr(nao, :enabled=>(values["include_nbo"] == 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
export_psi4(fname, hash)
end
if hash["execute_local"] == 1
+ if hash["run_janpa"] == 1
+ # Check if Java is available
+ if !Molecule.is_java_available()
+ if !Molecule.make_java_available()
+ return nil
+ end
+ end
+ end
@hf_type = hash["scftype"]
Molecule.execute_psi4(fname, self)
end
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