pwtk.tcl

::pwtk::pseudo_download

::pwtk::pseudo_download

SYNOPSIS

proc ::pwtk::pseudo_download {args} {

USAGE

   ::pwtk::pseudo::download  ?-url URL?  PSEUDO1  ?PSEUDO2? ...

PURPOSE

Download the pseudopotential files from the URL directory to 'pseudo_dir' if they are not present in 'pseudo_dir'.

OPTION

-url ... list of URL addresses from where to download the pseudopotentials; default = {https://pseudopotentials.quantum-espresso.org/upf_files/ http://pseudopotentials.quantum-espresso.org/upf_files/}

ARGUMENTS

PSEUDO1, PSEUDO2, ... list of pseudopotential files to download from URL

EXAMPLE

   ::pwtk::pseudo::download Fe.pz-nd-rrkjus.UPF O.pz-rrkjus.UPF

RETURN VALUE

The list of downloaded pseudopotentials.

SOURCE

    # parse options & arguments
    
    set nargmin 1
    set nargmax -1    
    set usage "-url URL  PSEUDO1 ?PSEUDO2? ..."
    set options {
        {url.arg {https://pseudopotentials.quantum-espresso.org/upf_files http://pseudopotentials.quantum-espresso.org/upf_files} "URL addresses from where to download the pseudopotentials"}
    }
    ::pwtk::parseOpt_

    set pseudoList $args
    set urls $opt(url)

    # get pseudo_dir
    #
    # from INPUT_PW.html: 
    #    Default: value of the $ESPRESSO_PSEUDO environment variable if set;
    #            '$HOME/espresso/pseudo/' otherwise
    
    set pseudo_dir [::pwtk::input::namelistGetVarValue CONTROL pseudo_dir trim]
    ::pwtk::ifset pseudo_dir [::pwtk::pseudo_dir]
    ::pwtk::ifset pseudo_dir [varvalue ::env(ESPRESSO_PSEUDO)]
    if { [file exists $::env(HOME)/espresso/pseudo] } {
        ::pwtk::ifset pseudo_dir $::env(HOME)/espresso/pseudo
    }

    if { $pseudo_dir eq {} } {
        ::pwtk::warning "'pseudo_dir' undefined; using ./ instead"
        set pseudo_dir .
    }
    try {
        file mkdir $pseudo_dir        
    } on error err {
        ::pwtk::error "error creating pseudo_dir = $pseudo_dir\n\n$err" 1
    }

    # wget or curl ?
    
    set dnl [::pwtk::getExecutable wget curl]
    
    # download PPs
    
    set result {}
    foreach pseudo $pseudoList {
        set full_pseudo [file normalize [file join $pseudo_dir $pseudo]]
        if { ! [file exists $full_pseudo] } {
            switch -glob -- $dnl {
                *wget { set o -O }
                *curl { set o -o }
                default {
                    ::pwtk::error "cannot download $pseudo from the internet: neither wget nor curl found" 1
                }
            }
            set nl 1
            foreach url $urls {
                ::pwtk::print "Downloading $pseudo from $url"
                ::pwtk::try_exec -i $dnl $url/$pseudo $o $full_pseudo

                # sometimes a download from https://* fails due to
                # certificate issue. Hence, check that $full_pseudo
                # exists and is of non-zero size
                
                if { [file exists $full_pseudo] } {
                    if { [file size $full_pseudo] > 0 } {
                        break
                    } else {
                        file delete $full_pseudo
                    }
                }
            }
            if { ! [file exists $full_pseudo] || [file size $full_pseudo] == 0 } {
                ::pwtk::error "failed to download the $pseudo pseudopotential from [join $urls { and }]" 1
            }
            lappend result $pseudo
        }
    }
    if { [info exists nl] } { puts "" }
    
    return $result
}

TABLE OF CONTENTS

::pwtk::pseudo_download