<?xml version="1.0" encoding="utf-8"?>
<rss version="2.0" xmlns:atom="http://www.w3.org/2005/Atom">
	<channel>
		<atom:link href="http://sobereva.com/wfnbbs/extern.php?action=feed&amp;tid=345&amp;type=rss" rel="self" type="application/rss+xml" />
		<title><![CDATA[Multiwfn forum / Compiling MultiWFN noGUI dev 3.7]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=345</link>
		<description><![CDATA[The most recent posts in Compiling MultiWFN noGUI dev 3.7.]]></description>
		<lastBuildDate>Fri, 29 May 2020 09:50:55 +0000</lastBuildDate>
		<generator>FluxBB</generator>
		<item>
			<title><![CDATA[Re: Compiling MultiWFN noGUI dev 3.7]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1155#p1155</link>
			<description><![CDATA[<p>Thank you for your advices. I have upated the script.<br />The reason of the last problem is that I forgot to add &quot;use util&quot; in the STM subroutine. I just updated the source code package to fix this problem.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Fri, 29 May 2020 09:50:55 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1155#p1155</guid>
		</item>
		<item>
			<title><![CDATA[Compiling MultiWFN noGUI dev 3.7]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=1154#p1154</link>
			<description><![CDATA[<p>Hi,</p><p>I compiled the noGUI version of MultiWFN dev 3.7 and want to share my experience.</p><p>*) Hashbang<br />I would strongly suggest to add #!/bin/bash as the first line to the noGUI.sh, since runnig ./noGUI.sh will launch whatever shell the user is using. </p><p>*) Grep matches binary files<br />In some files the grep command recognizes a special character and assumes the file as binary. This is then appended to some files in the noGUI/ folder and causes compilation problem. Adding the -a option will make grep treat all files as regular text files.</p><p>*) Grep regex<br />In otherfunctions.f90 a plotting-related function is called that is not included in the grep command: &quot;call axsscl&quot;<br />Another way of making the grep command look nicer would be to give individual expressions instead of the logical |</p><p>grep -a -v -i -e &quot;use dislin_d&quot; \<br />&#160; &#160; -e &quot;use plot&quot; \&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;<br />&#160; &#160; -e &quot;use GUI&quot; \&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; <br />&#160; &#160; -e &quot;call gifmod&quot; \&#160; &#160; &#160; &#160; &#160; &#160; <br />[...........]<br />&#160; &#160; -e &quot;call setgraphformat&quot; \&#160; &#160; &#160; &#160; &#160; &#160;<br />&#160; &#160; -e &quot;call setfil&quot; \&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;<br />&#160; &#160; -e &quot;call SETVLT&quot; \&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;<br />&#160; &#160; -e &quot;call axsscl&quot; $f90 &gt; noGUI/$f90</p><br /><p>*) walltime in STM subroutine<br />Three lines with walltime calls cause problems in the STM subroutine, that I simply deleted from the otherfunc3.f90. I don&#039;t know why, but without those it compiled nicely!</p><p>1446&#160; &#160; &#160; &#160; &#160; &#160; &#160;call walltime(iwalltime1) </p><p>1462&#160; &#160; &#160; &#160; &#160; &#160; &#160;call walltime(iwalltime2)&#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160; &#160;<br />1463&#160; &#160; &#160; &#160; &#160; &#160; &#160;write(*,&quot;(&#039; Calculation took up time&#039;,i10,&#039; s&#039;)&quot;) iwalltime2-iwalltime1</p>]]></description>
			<author><![CDATA[dummy@example.com (nico)]]></author>
			<pubDate>Fri, 29 May 2020 08:21:51 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=1154#p1154</guid>
		</item>
	</channel>
</rss>
