Bug 1045781 - Can't run calculations with large basis sets
Summary: Can't run calculations with large basis sets
Keywords:
Status: CLOSED ERRATA
Alias: None
Product: Fedora
Classification: Fedora
Component: libint
Version: 19
Hardware: Unspecified
OS: Unspecified
unspecified
unspecified
Target Milestone: ---
Assignee: Susi Lehtola
QA Contact: Fedora Extras Quality Assurance
URL:
Whiteboard:
Depends On:
Blocks:
TreeView+ depends on / blocked
 
Reported: 2013-12-21 23:35 UTC by Susi Lehtola
Modified: 2014-01-09 04:38 UTC (History)
1 user (show)

Fixed In Version: libint-1.1.5-3.el6
Doc Type: Bug Fix
Doc Text:
Clone Of:
Environment:
Last Closed: 2014-01-02 22:01:29 UTC
Type: Bug
Embargoed:

Attachments (Terms of Use)

Description Susi Lehtola 2013-12-21 23:35:12 UTC 
Current configuration does not support large basis sets, e.g. cc-pV6Z contains I functions in the second and third period.

Need to recompile with larger limits to be able to use large basis sets.
Comment 1 Fedora Update System 2013-12-24 10:10:27 UTC 
libint-1.1.5-3.el5,PyQuante-1.6.4-8.el5 has been submitted as an update for Fedora EPEL 5.
https://admin.fedoraproject.org/updates/libint-1.1.5-3.el5,PyQuante-1.6.4-8.el5
Comment 2 Fedora Update System 2013-12-24 10:11:24 UTC 
libint-1.1.5-3.el6,PyQuante-1.6.4-8.el6,cp2k-2.4-2.20130620svn12994.el6 has been submitted as an update for Fedora EPEL 6.
https://admin.fedoraproject.org/updates/libint-1.1.5-3.el6,PyQuante-1.6.4-8.el6,cp2k-2.4-2.20130620svn12994.el6
Comment 3 Fedora Update System 2013-12-24 10:14:44 UTC 
libint-1.1.5-3.fc20,PyQuante-1.6.4-8.fc20,libghemical-2.99.1-26.fc20,mpqc-2.3.1-24.fc20 has been submitted as an update for Fedora 20.
https://admin.fedoraproject.org/updates/libint-1.1.5-3.fc20,PyQuante-1.6.4-8.fc20,libghemical-2.99.1-26.fc20,mpqc-2.3.1-24.fc20
Comment 4 Fedora Update System 2013-12-24 10:18:38 UTC 
libint-1.1.5-3.fc19,PyQuante-1.6.4-8.fc19,libghemical-2.99.1-26.fc19,mpqc-2.3.1-24.fc19,cp2k-2.4-5.20130620svn12994.fc19 has been submitted as an update for Fedora 19.
https://admin.fedoraproject.org/updates/libint-1.1.5-3.fc19,PyQuante-1.6.4-8.fc19,libghemical-2.99.1-26.fc19,mpqc-2.3.1-24.fc19,cp2k-2.4-5.20130620svn12994.fc19
Comment 5 Fedora Update System 2013-12-24 17:56:13 UTC 
Package libint-1.1.5-3.el5, PyQuante-1.6.4-8.el5:
* should fix your issue,
* was pushed to the Fedora EPEL 5 testing repository,
* should be available at your local mirror within two days.
Update it with:
# su -c 'yum update --enablerepo=epel-testing libint-1.1.5-3.el5 PyQuante-1.6.4-8.el5'
as soon as you are able to.
Please go to the following url:
https://admin.fedoraproject.org/updates/FEDORA-EPEL-2013-12470/libint-1.1.5-3.el5,PyQuante-1.6.4-8.el5
then log in and leave karma (feedback).
Comment 6 Fedora Update System 2014-01-02 22:01:29 UTC 
libint-1.1.5-3.fc20, PyQuante-1.6.4-8.fc20, libghemical-2.99.1-26.fc20, mpqc-2.3.1-24.fc20, cp2k-2.5-0.3.20131112svn13316.fc20 has been pushed to the Fedora 20 stable repository.  If problems still persist, please make note of it in this bug report.
Comment 7 Fedora Update System 2014-01-02 22:02:40 UTC 
libint-1.1.5-3.fc19, PyQuante-1.6.4-8.fc19, libghemical-2.99.1-26.fc19, mpqc-2.3.1-24.fc19, cp2k-2.4-5.20130620svn12994.fc19 has been pushed to the Fedora 19 stable repository.  If problems still persist, please make note of it in this bug report.
Comment 8 Fedora Update System 2014-01-09 04:37:30 UTC 
libint-1.1.5-3.el5, PyQuante-1.6.4-8.el5 has been pushed to the Fedora EPEL 5 stable repository.  If problems still persist, please make note of it in this bug report.
Comment 9 Fedora Update System 2014-01-09 04:38:12 UTC 
libint-1.1.5-3.el6, PyQuante-1.6.4-8.el6, cp2k-2.4-2.20130620svn12994.el6 has been pushed to the Fedora EPEL 6 stable repository.  If problems still persist, please make note of it in this bug report.
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