#575 "Unrecognized file format" for Molcas-generated molden files (case sensitive Jmol)

[Nikolay]

An error message appears when I try to open Molcas-generated moden file:

script ERROR: unrecognized file format for file
./trip.rasscf.molden
 [MOLDEN FORMAT]
 [N_ATOMS]               
27

It works fine if I change in the first line [MOLDEN FORMAT] to [Molden FORMAT].
Case-sensitive input parser?

[Bob Hanson]

http://www.cmbi.ru.nl/molden/molden_format.html does indicate that the
specific format should be "[Molden Format]" not some capitalization of
that. If you can find where the specification allows for [MOLDEN FORMAT] I
will change Jmol to suit.

On Mon, Mar 21, 2016 at 1:40 PM, Nikolay anisoham@users.sf.net wrote:

---

• [bugs:#575] https://sourceforge.net/p/jmol/bugs/575/ "Unrecognized
  file format" for Molcas-generated molden files (case sensitive Jmol)*

Status: open
Group: v12
Created: Mon Mar 21, 2016 06:40 PM UTC by Nikolay
Last Updated: Mon Mar 21, 2016 06:40 PM UTC
Owner: nobody

An error message appears when I try to open Molcas-generated moden file:

script ERROR: unrecognized file format for file./trip.rasscf.molden
[MOLDEN FORMAT]
[N_ATOMS] 27

It works fine if I change in the first line [MOLDEN FORMAT] to [Molden
FORMAT].
Case-sensitive input parser?

---

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https://sourceforge.net/p/jmol/bugs/575/

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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr

If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

[Nikolay]

I agree with that, it should be changed on the molcas side (or every time by user).

Nevertheless most of the other visualising software do not check for the case of that line, including Molden itself.

http://www.cmbi.ru.nl/molden/molden_format.html does indicate that the
specific format should be "[Molden Format]" not some capitalization of
that. If you can find where the specification allows for [MOLDEN FORMAT] I
will change Jmol to suit.

[Jellby]

The molden "specification" doesn't say anything about case sensitivity, but it mentions "[ATOMS]" while the example shows "[Atoms]" and, more significantly, molden itself opens files with uppercase "[MOLDEN FORMAT]" without complaint.

I don't say Molcas should not or will not be changed, but I believe Jmol should be changed too.

[Bob Hanson]

OK

On Sun, Sep 10, 2017 at 1:47 AM, Jellby jellby@users.sf.net wrote:

The molden "specification" doesn't say anything about case sensitivity,
but it mentions "[ATOMS]" while the example shows "[Atoms]" and, more
significantly, molden itself opens files with uppercase "[MOLDEN FORMAT]"
without complaint.

I don't say Molcas should not or will not be changed, but I believe Jmol
should be changed too.

---

• [bugs:#575] https://sourceforge.net/p/jmol/bugs/575/ "Unrecognized
  file format" for Molcas-generated molden files (case sensitive Jmol)*

Status: open
Group: v12
Created: Mon Mar 21, 2016 06:40 PM UTC by Nikolay
Last Updated: Wed Feb 01, 2017 12:58 PM UTC
Owner: nobody

An error message appears when I try to open Molcas-generated moden file:

script ERROR: unrecognized file format for file./trip.rasscf.molden
[MOLDEN FORMAT]
[N_ATOMS] 27

It works fine if I change in the first line [MOLDEN FORMAT] to [Molden
FORMAT].
Case-sensitive input parser?

---

Sent from sourceforge.net because you indicated interest in
https://sourceforge.net/p/jmol/bugs/575/

To unsubscribe from further messages, please visit
https://sourceforge.net/auth/subscriptions/

--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr

If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900

[Bob Hanson]

This was corrected for Jmol 14.7.4 on Oct. 4, 2016 by René Kanters. Please
let me know if it is still a problem.

Bob Hanson

[Alex Zech]

Hello there,
I just committed the necessary changes to the Molcas repository so that the first line of a Molcas-generated Molden file now reads "[Molden Format]". If the changes are accepted (which I'm sure will be the case) the next release of Molcas will generate Molden files compatible with Jmol.