Bug 1357728 - Review Request: libcint - general GTO integrals for quantum chemistry
Summary: Review Request: libcint - general GTO integrals for quantum chemistry
Keywords:
Status: CLOSED ERRATA
Alias: None
Product: Fedora
Classification: Fedora
Component: Package Review
Version: rawhide
Hardware: All
OS: Linux
medium
medium
Target Milestone: ---
Assignee: Susi Lehtola
QA Contact: Fedora Extras Quality Assurance
URL:
Whiteboard:
Depends On:
Blocks:
TreeView+ depends on / blocked
 
Reported: 2016-07-19 00:56 UTC by Matt Chan
Modified: 2017-02-07 04:33 UTC (History)
3 users (show)

Fixed In Version:
Clone Of:
Environment:
Last Closed: 2016-10-06 20:21:03 UTC
Type: ---
Embargoed:
susi.lehtola: fedora-review+


Attachments (Terms of Use)

Description Matt Chan 2016-07-19 00:56:58 UTC
Spec URL: http://copr-dist-git.fedorainfracloud.org/cgit/talcite/libcint/libcint.git/tree/libcint.spec
SRPM URL: https://copr-be.cloud.fedoraproject.org/results/talcite/libcint/fedora-rawhide-x86_64/00391213-libcint/libcint-2.8.6-1.fc25.src.rpm
Description: libcint is an open source library for analytical Gaussian integrals.
It provides C/Fortran API to evaluate one-electron / two-electron
integrals for Cartesian / real-spheric / spinor Gaussian type functions.
Fedora Account System Username: talcite

Comment 1 Susi Lehtola 2016-08-05 18:25:19 UTC
Package Review
==============

Legend:
[x] = Pass, [!] = Fail, [-] = Not applicable, [?] = Not evaluated

===== MUST items =====

C/C++:
[-]: Provides: bundled(gnulib) in place as required.
     Note: Sources not installed
[x]: Package does not contain kernel modules.
[x]: Package contains no static executables.
[x]: Header files in -devel subpackage, if present.
[x]: ldconfig called in %post and %postun if required.
[x]: Package does not contain any libtool archives (.la)
[x]: Rpath absent or only used for internal libs.
[x]: Development (unversioned) .so files in -devel subpackage, if present.

Generic:
[x]: Package is licensed with an open-source compatible license and meets
     other legal requirements as defined in the legal section of Packaging
     Guidelines.
[x]: License field in the package spec file matches the actual license.
[x]: License file installed when any subpackage combination is installed.

[x]: %build honors applicable compiler flags or justifies otherwise.
- There is an extra "-O2 -g -DNDEBUG -fPIC" in the build flags. See if you can remove the unnecessary part.

[x]: Package contains no bundled libraries without FPC exception.
[x]: Changelog in prescribed format.
[x]: Sources contain only permissible code or content.
[-]: Package contains desktop file if it is a GUI application.
[x]: Development files must be in a -devel package
[x]: Package uses nothing in %doc for runtime.
[x]: Package consistently uses macros (instead of hard-coded directory
     names).
[x]: Package is named according to the Package Naming Guidelines.
[x]: Package does not generate any conflict.
[x]: Package obeys FHS, except libexecdir and /usr/target.
[-]: If the package is a rename of another package, proper Obsoletes and
     Provides are present.
[x]: Requires correct, justified where necessary.
[x]: Spec file is legible and written in American English.
[-]: Package contains systemd file(s) if in need.
[x]: Useful -debuginfo package or justification otherwise.
[-]: Package is not known to require an ExcludeArch tag.
[x]: Large documentation must go in a -doc subpackage. Large could be size
     (~1MB) or number of files.
     Note: Documentation size is 20480 bytes in 2 files.
[x]: Package complies to the Packaging Guidelines
[x]: Package successfully compiles and builds into binary rpms on at least
     one supported primary architecture.
[x]: Package installs properly.
[x]: Rpmlint is run on all rpms the build produces.
     Note: There are rpmlint messages (see attachment).
[x]: If (and only if) the source package includes the text of the
     license(s) in its own file, then that file, containing the text of the
     license(s) for the package is included in %license.
[x]: Package requires other packages for directories it uses.
[x]: Package must own all directories that it creates.
[x]: Package does not own files or directories owned by other packages.
[x]: All build dependencies are listed in BuildRequires, except for any
     that are listed in the exceptions section of Packaging Guidelines.
[x]: Package uses either %{buildroot} or $RPM_BUILD_ROOT
[x]: Package does not run rm -rf %{buildroot} (or $RPM_BUILD_ROOT) at the
     beginning of %install.
[x]: Macros in Summary, %description expandable at SRPM build time.
[x]: Dist tag is present.
[x]: Package does not contain duplicates in %files.
[x]: Permissions on files are set properly.
[x]: Package use %makeinstall only when make install DESTDIR=... doesn't
     work.
[x]: Package is named using only allowed ASCII characters.
[x]: Package does not use a name that already exists.
[x]: Package is not relocatable.
[x]: Sources used to build the package match the upstream source, as
     provided in the spec URL.
[x]: Spec file name must match the spec package %{name}, in the format
     %{name}.spec.
[x]: File names are valid UTF-8.
[x]: Packages must not store files under /srv, /opt or /usr/local

===== SHOULD items =====

Generic:
[-]: If the source package does not include license text(s) as a separate
     file from upstream, the packager SHOULD query upstream to include it.
[x]: Final provides and requires are sane (see attachments).
[x]: Fully versioned dependency in subpackages if applicable.
     Note: No Requires: %{name}%{?_isa} = %{version}-%{release} in libcint-
     debuginfo
[x]: Package functions as described.
[x]: Latest version is packaged.
[x]: Package does not include license text files separate from upstream.
[-]: Scriptlets must be sane, if used.
[-]: Description and summary sections in the package spec file contains
     translations for supported Non-English languages, if available.
[?]: Package should compile and build into binary rpms on all supported
     architectures.

[!]: %check is present and all tests pass.
- There are a few failing tests, please have a look.
1: * FAIL:  cint2e_sph . err: 5.255133146420121e-07 / 56243.8832877
1: * FAIL:  cint2e_ig1_sph . err: 3.765482688322663e-06 / 8101.0873344
1: * FAIL:  cint2e_ip1_sph . err: 1.087461714632809e-05 / 115489.864387
1: * FAIL:  cint2e_p1vxp1_sph . err: 6.967771332710981e-05 / 89014.8816974
1: * FAIL:  3 3 5.64582721316e-13
1: * FAIL:  7 7 7.53562844163e-14
2: * FAIL:  cint3c2e_sph . err: 1.300577423535287e-10 / 1586.35079743
2: * FAIL:  cint3c2e_ip1_sph . err: 6.803020369261503e-10 / 2242.05224927
2: * FAIL:  cint3c2e_ip2_sph . err: 5.302354111336172e-10 / 1970.98248386

The latter ones are probably fine, but the first four look a bit too big.

[x]: Packages should try to preserve timestamps of original installed
     files.
[x]: Reviewer should test that the package builds in mock.
[x]: Buildroot is not present
[x]: Package has no %clean section with rm -rf %{buildroot} (or
     $RPM_BUILD_ROOT)
[x]: No file requires outside of /etc, /bin, /sbin, /usr/bin, /usr/sbin.
[x]: Packager, Vendor, PreReq, Copyright tags should not be in spec file
[x]: Uses parallel make %{?_smp_mflags} macro.
[x]: Sources can be downloaded from URI in Source: tag
[x]: SourceX is a working URL.
[x]: Spec use %global instead of %define unless justified.

===== EXTRA items =====

Generic:
[x]: Rpmlint is run on debuginfo package(s).
     Note: No rpmlint messages.
[x]: Rpmlint is run on all installed packages.
     Note: There are rpmlint messages (see attachment).
[x]: Large data in /usr/share should live in a noarch subpackage if package
     is arched.
[x]: Spec file according to URL is the same as in SRPM.


Rpmlint
-------
Checking: libcint-2.8.6-1.fc24.x86_64.rpm
          libcint-devel-2.8.6-1.fc24.x86_64.rpm
          libcint-debuginfo-2.8.6-1.fc24.x86_64.rpm
          libcint-2.8.6-1.fc24.src.rpm
libcint.x86_64: W: spelling-error %description -l en_US analytical -> analytically, analytic, catalytic
libcint.x86_64: W: spelling-error %description -l en_US spheric -> spherical, hemispheric
libcint.x86_64: W: spelling-error %description -l en_US spinor -> spin or, spin-or, Spinoza


The proper spelling is, indeed, real-spherical, not real-spheric.


libcint.x86_64: W: incoherent-version-in-changelog 2.8.6 ['2.8.6-1.fc24', '2.8.6-1']
libcint.x86_64: W: shared-lib-calls-exit /usr/lib64/libcint.so.2.8 exit.5
libcint-devel.x86_64: W: only-non-binary-in-usr-lib
libcint-devel.x86_64: W: no-documentation
libcint.src: W: spelling-error %description -l en_US analytical -> analytically, analytic, catalytic
libcint.src: W: spelling-error %description -l en_US spheric -> spherical, hemispheric
libcint.src: W: spelling-error %description -l en_US spinor -> spin or, spin-or, Spinoza
libcint.src:12: W: mixed-use-of-spaces-and-tabs (spaces: line 1, tab: line 12)
4 packages and 0 specfiles checked; 0 errors, 11 warnings.


And the same thing here. You must also fix the spaces-vs-tabs issue.



Rpmlint (debuginfo)
-------------------
Checking: libcint-debuginfo-2.8.6-1.fc24.x86_64.rpm
1 packages and 0 specfiles checked; 0 errors, 0 warnings.





Rpmlint (installed packages)
----------------------------
sh: /usr/bin/python: No such file or directory
libcint.x86_64: W: spelling-error %description -l en_US analytical -> analytically, analytic, catalytic
libcint.x86_64: W: spelling-error %description -l en_US spheric -> spherical, hemispheric
libcint.x86_64: W: spelling-error %description -l en_US spinor -> spin or, spin-or, Spinoza
libcint.x86_64: W: incoherent-version-in-changelog 2.8.6 ['2.8.6-1.fc24', '2.8.6-1']
libcint.x86_64: W: shared-lib-calls-exit /usr/lib64/libcint.so.2.8 exit.5
libcint-devel.x86_64: W: only-non-binary-in-usr-lib
libcint-devel.x86_64: W: no-documentation
3 packages and 0 specfiles checked; 0 errors, 7 warnings.



Requires
--------
libcint (rpmlib, GLIBC filtered):
    /sbin/ldconfig
    libc.so.6()(64bit)
    libtatlas.so.3()(64bit)
    rtld(GNU_HASH)

libcint-debuginfo (rpmlib, GLIBC filtered):

libcint-devel (rpmlib, GLIBC filtered):
    libcint(x86-64)
    libcint.so.2.8()(64bit)



Provides
--------
libcint:
    libcint
    libcint(x86-64)
    libcint.so.2.8()(64bit)

libcint-debuginfo:
    libcint-debuginfo
    libcint-debuginfo(x86-64)

libcint-devel:
    libcint-devel
    libcint-devel(x86-64)



Source checksums
----------------
https://github.com/sunqm/libcint/archive/v2.8.6.tar.gz :
  CHECKSUM(SHA256) this package     : 48b681a2b758cf5c3ffd5c69e3a33feb3a57f5f15342f971354c7d746948eeeb
  CHECKSUM(SHA256) upstream package : 48b681a2b758cf5c3ffd5c69e3a33feb3a57f5f15342f971354c7d746948eeeb

Comment 2 Susi Lehtola 2016-08-13 20:56:57 UTC
Ping Matt

Comment 3 Matt Chan 2016-08-13 21:37:02 UTC
Sorry, I just got back from vacation. Still working through a backlog. I'll get the corrected specfiles to you on Monday?

I spoke to Qiming about the tests. They're acceptable to him. He just wants the output to see what degree of roundoff error occurs at high angular momentum (Rys quadrature seems to be more susceptible to FP error propagation.) He offered to increase the tolerance on tests if the failure message are disconcerting. Should I tell him to change it?

Comment 4 Susi Lehtola 2016-08-13 22:01:45 UTC
Yeah the tolerance should be adjusted so that the tests pass if the values are acceptable.

Comment 6 Susi Lehtola 2016-09-19 07:06:21 UTC
Looks good. The review has been

APPROVED

Comment 7 Gwyn Ciesla 2016-09-19 12:54:24 UTC
Package request has been approved: https://admin.fedoraproject.org/pkgdb/package/rpms/libcint

Comment 8 Fedora Update System 2016-09-19 14:45:00 UTC
libcint-2.8.7-3.fc25 has been submitted as an update to Fedora 25. https://bodhi.fedoraproject.org/updates/FEDORA-2016-8bdf95a798

Comment 9 Fedora Update System 2016-09-19 14:46:19 UTC
libcint-2.8.7-3.fc24 has been submitted as an update to Fedora 24. https://bodhi.fedoraproject.org/updates/FEDORA-2016-85faa48618

Comment 10 Fedora Update System 2016-09-19 14:47:18 UTC
libcint-2.8.7-3.fc23 has been submitted as an update to Fedora 23. https://bodhi.fedoraproject.org/updates/FEDORA-2016-4d56f839d1

Comment 11 Fedora Update System 2016-09-19 14:47:44 UTC
libcint-2.8.7-3.el7 has been submitted as an update to Fedora EPEL 7. https://bodhi.fedoraproject.org/updates/FEDORA-EPEL-2016-fecc59edeb

Comment 12 Fedora Update System 2016-09-20 19:58:02 UTC
libcint-2.8.7-3.fc25 has been pushed to the Fedora 25 testing repository. If problems still persist, please make note of it in this bug report.
See https://fedoraproject.org/wiki/QA:Updates_Testing for
instructions on how to install test updates.
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2016-8bdf95a798

Comment 13 Fedora Update System 2016-09-22 01:17:59 UTC
libcint-2.8.7-3.el7 has been pushed to the Fedora EPEL 7 testing repository. If problems still persist, please make note of it in this bug report.
See https://fedoraproject.org/wiki/QA:Updates_Testing for
instructions on how to install test updates.
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-EPEL-2016-fecc59edeb

Comment 14 Fedora Update System 2016-09-22 01:25:12 UTC
libcint-2.8.7-3.fc23 has been pushed to the Fedora 23 testing repository. If problems still persist, please make note of it in this bug report.
See https://fedoraproject.org/wiki/QA:Updates_Testing for
instructions on how to install test updates.
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2016-4d56f839d1

Comment 15 Fedora Update System 2016-09-22 01:26:28 UTC
libcint-2.8.7-3.fc24 has been pushed to the Fedora 24 testing repository. If problems still persist, please make note of it in this bug report.
See https://fedoraproject.org/wiki/QA:Updates_Testing for
instructions on how to install test updates.
You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2016-85faa48618

Comment 16 Fedora Update System 2016-10-06 20:21:03 UTC
libcint-2.8.7-3.el7 has been pushed to the Fedora EPEL 7 stable repository. If problems still persist, please make note of it in this bug report.

Comment 17 Fedora Update System 2016-10-06 22:22:02 UTC
libcint-2.8.7-3.fc24 has been pushed to the Fedora 24 stable repository. If problems still persist, please make note of it in this bug report.

Comment 18 Fedora Update System 2016-10-08 19:48:23 UTC
libcint-2.8.7-3.fc23 has been pushed to the Fedora 23 stable repository. If problems still persist, please make note of it in this bug report.

Comment 19 Fedora Update System 2016-10-09 02:54:39 UTC
libcint-2.8.7-3.fc25 has been pushed to the Fedora 25 stable repository. If problems still persist, please make note of it in this bug report.


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