OpenMolcas-18.09-2.fc28.i686.rpm


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Description

OpenMolcas - A multiconfigurational quantum chemistry software package

Property Value
Distribution Fedora 28
Repository Fedora Updates i386
Package name OpenMolcas
Package version 18.09
Package release 2.fc28
Package architecture i686
Package type rpm
Installed size 70.14 MB
Download size 21.33 MB
Official Mirror download-ib01.fedoraproject.org
OpenMolcas is a quantum chemistry software package developed by
scientists and intended to be used by scientists. It includes programs
to apply many different electronic structure methods to chemical
systems, but its key feature is the multiconfigurational approach,
with methods like CASSCF and CASPT2.
OpenMolcas is not a fork or reimplementation of Molcas, it is a large
part of the Molcas codebase that has been released as free and
open-source software (FOSS) under the Lesser GNU Public License
(LGPL). Some parts of Molcas remain under a different license by
decision of their authors (or impossibility to reach them), and are
therefore not included in OpenMolcas.

Alternatives

Package Version Architecture Repository
OpenMolcas-18.09-2.fc28.x86_64.rpm 18.09 x86_64 Fedora Updates
OpenMolcas - - -

Requires

Name Value
/usr/bin/python3 -
libc.so.6(GLIBC_2.4) -
libgcc_s.so.1 -
libgcc_s.so.1(GCC_3.4) -
libgcc_s.so.1(GCC_7.0.0) -
libgcc_s.so.1(GLIBC_2.0) -
libgfortran.so.5 -
libgfortran.so.5(GFORTRAN_8) -
libgomp.so.1 -
libgomp.so.1(OMP_1.0) -
libgomp.so.1(OMP_3.0) -
libm.so.6 -
libm.so.6(GLIBC_2.0) -
libm.so.6(GLIBC_2.1) -
libopenblaso.so.0 -
libpthread.so.0 -
libpthread.so.0(GLIBC_2.0) -
libpthread.so.0(GLIBC_2.2) -
libquadmath.so.0 -
python3 pyparsing
rtld(GNU_HASH) -

Provides

Name Value
OpenMolcas = 18.09-2.fc28
OpenMolcas(x86-32) = 18.09-2.fc28
libmolcas.so -

Download

Type URL
Binary Package OpenMolcas-18.09-2.fc28.i686.rpm
Source Package OpenMolcas-18.09-2.fc28.src.rpm

Install Howto

Install OpenMolcas rpm package:

# dnf install OpenMolcas

Files

Path
/etc/profile.d/OpenMolcas.csh
/etc/profile.d/OpenMolcas.sh
/usr/bin/pymolcas
/usr/lib/.build-id/
/usr/lib/.build-id/00/4924b4ebbb79d6825733aa6f9d6189130ad6c8
/usr/lib/.build-id/02/e78b068464f285e0e770697dfdbde407168121
/usr/lib/.build-id/08/467d0c73c757b6639fa10c691184f37130f3e1
/usr/lib/.build-id/08/8c90c7a52343a2cae9d0411e61d605ec0943d8
/usr/lib/.build-id/11/a970956f0430f4b5f15adb339ca19719af15e2
/usr/lib/.build-id/14/d9a22ac27907d6b848c3f1ca6ba50e982c4813
/usr/lib/.build-id/25/fe9e5ca9e2e3dbcfea1eeff41aee9a3eb04b9e
/usr/lib/.build-id/28/fbbf43e6bf95787788f7c940e1aa17a98dde88
/usr/lib/.build-id/32/96730b0234a45a2914816f3c2df00d0b24beb6
/usr/lib/.build-id/3f/3f3f69e770e6dd1bc4e7ef93f431784f54b6f0
/usr/lib/.build-id/40/a4bee0a3ef2953847c9adad085ee141f78a3fc
/usr/lib/.build-id/48/c6e9a18581527206595b7d1f9615cea366b118
/usr/lib/.build-id/58/6571ad5056c3d1be673bb8ef65f3455ee997e2
/usr/lib/.build-id/58/d150471fc713971e542991f6c6173b6c803499
/usr/lib/.build-id/5b/8ad726e44d4a9f7f036d3a90c03543796b0136
/usr/lib/.build-id/5f/9d7afd5d36d9722f09850724f628504a71799f
/usr/lib/.build-id/75/1542349a69b8eb97459aaa650121121ad3ec53
/usr/lib/.build-id/75/21884b4c90c0a50a365d405005e70ae847ac65
/usr/lib/.build-id/7b/b86a7bd698b2bd3b74ff8fe7f0e979fe20cb2c
/usr/lib/.build-id/87/d16a90c684d3b38ed7137c19170ba532c3a2d7
/usr/lib/.build-id/8a/7d122932efa94eb8c1e5475eac4d1f1c698554
/usr/lib/.build-id/94/767d427f3ae2b5f270d493afc4547985fd69ed
/usr/lib/.build-id/97/21bde99a26cd0430c128e31faab81ea370998b
/usr/lib/.build-id/9a/8ec9b6d7f748186b56f67d38d3fc19ce438013
/usr/lib/.build-id/9b/6fe14918e4c61f14c61ce007f5165c7c496f39
/usr/lib/.build-id/a2/ad469654c0fa45c3d5b4dcca67f517027b773a
/usr/lib/.build-id/a6/0a4bfa83b2bc70e2629f1df49a5b058feb58eb
/usr/lib/.build-id/a6/25e3644e42e1e10e25cb13c527f70d662131b2
/usr/lib/.build-id/b5/016bce6d07da9a7d693704c0f9d07029514b72
/usr/lib/.build-id/b5/c1bf41098b9cfbe40335a2f2cf73849f84ba62
/usr/lib/.build-id/c6/332dcb4c3937200bf410b328f32709238543bf
/usr/lib/.build-id/cd/5dc004c5c9c868827d9fd68b0aa627a73c133d
/usr/lib/.build-id/d9/d246a1e1fcf9b03648bed6b3c506b869754eda
/usr/lib/.build-id/ee/9722e134929f85bd6e82733c5fd36d79477075
/usr/lib/.build-id/ef/cd7a9f722721c69511c753e69b0411c93d2146
/usr/lib/.build-id/f1/2160c1cd6cdcf24d0e7496c18451910e0c2b06
/usr/lib/.build-id/f3/64ae6e21a95a2606df0ddc72aec1876fd4655b
/usr/lib/.build-id/f3/6c33ce885e4eb39e2d3728cb5e2e57e970449b
/usr/lib/.build-id/f9/69461d1f5449c5708034ff7850fde09eabc7d8
/usr/lib/.build-id/fb/368a31877892017e56deb803c43aa4700533c8
/usr/lib/.build-id/fe/05d28c341d153cdedae41ddd98653d6593471c
/usr/lib/OpenMolcas/.molcashome
/usr/lib/OpenMolcas/.molcasversion
/usr/lib/OpenMolcas/CONTRIBUTORS.md
/usr/lib/OpenMolcas/LICENSE
/usr/lib/OpenMolcas/molcas.rte
/usr/lib/OpenMolcas/basis_library/3-21G
/usr/lib/OpenMolcas/basis_library/4-31G
/usr/lib/OpenMolcas/basis_library/6-31G
/usr/lib/OpenMolcas/basis_library/6-31Gp
/usr/lib/OpenMolcas/basis_library/6-31Gpp
/usr/lib/OpenMolcas/basis_library/60-MWB-OPT
/usr/lib/OpenMolcas/basis_library/ANO-DK3
/usr/lib/OpenMolcas/basis_library/ANO-L
/usr/lib/OpenMolcas/basis_library/ANO-MB
/usr/lib/OpenMolcas/basis_library/ANO-ORCA
/usr/lib/OpenMolcas/basis_library/ANO-RCC
/usr/lib/OpenMolcas/basis_library/ANO-RCC.README
/usr/lib/OpenMolcas/basis_library/ANO-S
/usr/lib/OpenMolcas/basis_library/ANO-XS
/usr/lib/OpenMolcas/basis_library/AUG-CC-PV5Z
/usr/lib/OpenMolcas/basis_library/AUG-CC-PV6Z
/usr/lib/OpenMolcas/basis_library/AUG-CC-PVDZ
/usr/lib/OpenMolcas/basis_library/AUG-CC-PVQZ
/usr/lib/OpenMolcas/basis_library/AUG-CC-PVTZ
/usr/lib/OpenMolcas/basis_library/AUG-PC-0
/usr/lib/OpenMolcas/basis_library/AUG-PC-1
/usr/lib/OpenMolcas/basis_library/AUG-PC-2
/usr/lib/OpenMolcas/basis_library/AUG-PC-3
/usr/lib/OpenMolcas/basis_library/AUG-PC-4
/usr/lib/OpenMolcas/basis_library/CC-PV5Z
/usr/lib/OpenMolcas/basis_library/CC-PV5Z-DK
/usr/lib/OpenMolcas/basis_library/CC-PVDZ
/usr/lib/OpenMolcas/basis_library/CC-PVDZ-DK
/usr/lib/OpenMolcas/basis_library/CC-PVQZ
/usr/lib/OpenMolcas/basis_library/CC-PVQZ-DK
/usr/lib/OpenMolcas/basis_library/CC-PVTZ
/usr/lib/OpenMolcas/basis_library/CC-PVTZ-DK
/usr/lib/OpenMolcas/basis_library/CC-PWCV5Z-DK
/usr/lib/OpenMolcas/basis_library/CC-PWCVQZ-DK
/usr/lib/OpenMolcas/basis_library/CC-PWCVTZ-DK
/usr/lib/OpenMolcas/basis_library/DEF2-TZVP
/usr/lib/OpenMolcas/basis_library/DZ
/usr/lib/OpenMolcas/basis_library/DZP
/usr/lib/OpenMolcas/basis_library/ECP
/usr/lib/OpenMolcas/basis_library/ECP.DOLG
/usr/lib/OpenMolcas/basis_library/ECP.HAY-WADT
/usr/lib/OpenMolcas/basis_library/ECP.HW
/usr/lib/OpenMolcas/basis_library/ECP.PETERSON
/usr/lib/OpenMolcas/basis_library/ECP.STOLL
/usr/lib/OpenMolcas/basis_library/ECP.TOUL
/usr/lib/OpenMolcas/basis_library/MG3S
/usr/lib/OpenMolcas/basis_library/MUONIC
/usr/lib/OpenMolcas/basis_library/NB
/usr/lib/OpenMolcas/basis_library/PC-0
/usr/lib/OpenMolcas/basis_library/PC-1
/usr/lib/OpenMolcas/basis_library/PC-2
/usr/lib/OpenMolcas/basis_library/PC-3
/usr/lib/OpenMolcas/basis_library/PC-4
/usr/lib/OpenMolcas/basis_library/POL
/usr/lib/OpenMolcas/basis_library/QRPLIB
/usr/lib/OpenMolcas/basis_library/RAF-R
/usr/lib/OpenMolcas/basis_library/RYDBERG
/usr/lib/OpenMolcas/basis_library/SARC2-QZVP-DKH
/usr/lib/OpenMolcas/basis_library/STO-3G
/usr/lib/OpenMolcas/basis_library/SVP
/usr/lib/OpenMolcas/basis_library/TOULBAS
/usr/lib/OpenMolcas/basis_library/TZ
/usr/lib/OpenMolcas/basis_library/TZP
/usr/lib/OpenMolcas/basis_library/TZVP
/usr/lib/OpenMolcas/basis_library/basis.tbl
/usr/lib/OpenMolcas/basis_library/basistype.tbl
/usr/lib/OpenMolcas/basis_library/trans.tbl
/usr/lib/OpenMolcas/basis_library/c_Basis/DEF-SVP
/usr/lib/OpenMolcas/basis_library/c_Basis/DEF-TZVP
/usr/lib/OpenMolcas/basis_library/c_Basis/SVP
/usr/lib/OpenMolcas/basis_library/c_Basis/TZVP
/usr/lib/OpenMolcas/basis_library/c_Basis/basis.tbl
/usr/lib/OpenMolcas/basis_library/j_Basis/60-MWB-OPT
/usr/lib/OpenMolcas/basis_library/j_Basis/DEF-SVP
/usr/lib/OpenMolcas/basis_library/j_Basis/DEF-SV_P_
/usr/lib/OpenMolcas/basis_library/j_Basis/SV
/usr/lib/OpenMolcas/basis_library/j_Basis/SVP
/usr/lib/OpenMolcas/basis_library/j_Basis/TZP
/usr/lib/OpenMolcas/basis_library/j_Basis/TZVP
/usr/lib/OpenMolcas/basis_library/j_Basis/basis.tbl
/usr/lib/OpenMolcas/basis_library/j_Basis/basistype.tbl
/usr/lib/OpenMolcas/basis_library/j_Basis/trans.tbl
/usr/lib/OpenMolcas/basis_library/jk_Basis/CC-PVTZ
/usr/lib/OpenMolcas/bin/alaska.exe
/usr/lib/OpenMolcas/bin/averd.exe
/usr/lib/OpenMolcas/bin/caspt2.exe
/usr/lib/OpenMolcas/bin/casvb.exe
/usr/lib/OpenMolcas/bin/ccsdt.exe
/usr/lib/OpenMolcas/bin/chcc.exe
/usr/lib/OpenMolcas/bin/cht3.exe
/usr/lib/OpenMolcas/bin/cpf.exe
/usr/lib/OpenMolcas/bin/dynamix.exe
/usr/lib/OpenMolcas/bin/espf.exe
/usr/lib/OpenMolcas/bin/expbas.exe
/usr/lib/OpenMolcas/bin/ffpt.exe
/usr/lib/OpenMolcas/bin/gateway.exe
/usr/lib/OpenMolcas/bin/genano.exe
/usr/lib/OpenMolcas/bin/guessorb.exe
/usr/lib/OpenMolcas/bin/guga.exe
/usr/lib/OpenMolcas/bin/gugaci.exe
/usr/lib/OpenMolcas/bin/gugadrt.exe
/usr/lib/OpenMolcas/bin/last_energy.exe
/usr/lib/OpenMolcas/bin/localisation.exe
/usr/lib/OpenMolcas/bin/loprop.exe
/usr/lib/OpenMolcas/bin/mbpt2.exe
/usr/lib/OpenMolcas/bin/mckinley.exe
/usr/lib/OpenMolcas/bin/mclr.exe
/usr/lib/OpenMolcas/bin/mcpdft.exe
/usr/lib/OpenMolcas/bin/motra.exe
/usr/lib/OpenMolcas/bin/mpprop.exe
/usr/lib/OpenMolcas/bin/mrci.exe
/usr/lib/OpenMolcas/bin/numerical_gradient.exe
/usr/lib/OpenMolcas/bin/parnell.exe
/usr/lib/OpenMolcas/bin/qmstat.exe
/usr/lib/OpenMolcas/bin/quater.exe
/usr/lib/OpenMolcas/bin/rasscf.exe
/usr/lib/OpenMolcas/bin/rassi.exe
/usr/lib/OpenMolcas/bin/rpa.exe
/usr/lib/OpenMolcas/bin/scf.exe
/usr/lib/OpenMolcas/bin/seward.exe
/usr/lib/OpenMolcas/bin/slapaf.exe
/usr/lib/OpenMolcas/bin/surfacehop.exe
/usr/lib/OpenMolcas/bin/vibrot.exe
/usr/lib/OpenMolcas/data/MolGUI.prgm
/usr/lib/OpenMolcas/data/abdata
/usr/lib/OpenMolcas/data/alaska.prgm
/usr/lib/OpenMolcas/data/averd.prgm
/usr/lib/OpenMolcas/data/banner.txt
/usr/lib/OpenMolcas/data/caspt2.prgm
/usr/lib/OpenMolcas/data/casvb.prgm
/usr/lib/OpenMolcas/data/ccsdt.prgm
/usr/lib/OpenMolcas/data/chcc.prgm
/usr/lib/OpenMolcas/data/check.prgm
/usr/lib/OpenMolcas/data/cht3.prgm
/usr/lib/OpenMolcas/data/cpf.prgm
/usr/lib/OpenMolcas/data/dmrgscf.prgm
/usr/lib/OpenMolcas/data/dynamix.prgm
/usr/lib/OpenMolcas/data/espf.prgm
/usr/lib/OpenMolcas/data/expbas.prgm
/usr/lib/OpenMolcas/data/ffpt.prgm
/usr/lib/OpenMolcas/data/gateway.prgm
/usr/lib/OpenMolcas/data/genano.prgm
/usr/lib/OpenMolcas/data/global.prgm
/usr/lib/OpenMolcas/data/guessorb.prgm
/usr/lib/OpenMolcas/data/guga.prgm
/usr/lib/OpenMolcas/data/gugaci.prgm
/usr/lib/OpenMolcas/data/gugadrt.prgm
/usr/lib/OpenMolcas/data/helpc.prgm
/usr/lib/OpenMolcas/data/info.txt
/usr/lib/OpenMolcas/data/inporb_files.prgm
/usr/lib/OpenMolcas/data/inputs.tpl
/usr/lib/OpenMolcas/data/last_energy.prgm
/usr/lib/OpenMolcas/data/localisation.prgm
/usr/lib/OpenMolcas/data/loprop.prgm
/usr/lib/OpenMolcas/data/mbpt2.prgm
/usr/lib/OpenMolcas/data/mckinley.prgm
/usr/lib/OpenMolcas/data/mclr.prgm
/usr/lib/OpenMolcas/data/mcpdft.prgm
/usr/lib/OpenMolcas/data/modalias.txt
/usr/lib/OpenMolcas/data/motra.prgm
/usr/lib/OpenMolcas/data/mpprop.prgm
/usr/lib/OpenMolcas/data/mrci.prgm
/usr/lib/OpenMolcas/data/nevpt2.prgm
/usr/lib/OpenMolcas/data/numerical_gradient.prgm
/usr/lib/OpenMolcas/data/paraops.prgm
/usr/lib/OpenMolcas/data/qmstat.prgm
/usr/lib/OpenMolcas/data/quater.prgm
/usr/lib/OpenMolcas/data/rasscf.prgm
/usr/lib/OpenMolcas/data/rassi.prgm
/usr/lib/OpenMolcas/data/rcodes.txt
/usr/lib/OpenMolcas/data/rpa.prgm
/usr/lib/OpenMolcas/data/rysrw
/usr/lib/OpenMolcas/data/scf.prgm
/usr/lib/OpenMolcas/data/seward.prgm
/usr/lib/OpenMolcas/data/slapaf.prgm
/usr/lib/OpenMolcas/data/surfacehop.prgm
/usr/lib/OpenMolcas/data/topmod.prgm
/usr/lib/OpenMolcas/data/vibrot.prgm
/usr/lib/OpenMolcas/data/wfa.prgm
/usr/lib/OpenMolcas/lib/libmolcas.so
/usr/lib/OpenMolcas/python/abstract_flow.py
/usr/lib/OpenMolcas/python/check_test.py
/usr/lib/OpenMolcas/python/emil_grammar.py
/usr/lib/OpenMolcas/python/emil_parse.py
/usr/lib/OpenMolcas/python/molcas_aux.py
/usr/lib/OpenMolcas/python/molcas_wrapper.py
/usr/lib/OpenMolcas/python/python_parse.py
/usr/lib/OpenMolcas/python/simpleeval.py
/usr/lib/OpenMolcas/python/tee.py
/usr/lib/OpenMolcas/sbin/help_basis
/usr/lib/OpenMolcas/sbin/help_doc
/usr/share/doc/OpenMolcas/CONTRIBUTORS.md
/usr/share/licenses/OpenMolcas/LICENSE

Changelog

2019-01-02 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.09-2
- Fix python shebang.
2019-01-02 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.09-1
- Update to 18.09 stable release.
2018-09-25 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.0-7.o180813.1752
- Remove HDF5 support because upstream code is non-portable and too hard to fix.
2018-09-18 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.0-6.o180813.1752
- Fix pyparsing requirement on EPEL7.
2018-09-12 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.0-5.o180813.1752
- Add missing python modules and wrapper.
2018-08-31 - Dave Love <loveshack@fedoraproject.org> - 18.0-4.o180813.1752
- Fix build on EPEL
2018-08-24 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.0-3.o180813.1752
- Fix build on non-64-bit architectures.
2018-08-24 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.0-2.o180813.1752
- Review fixes.
2018-08-16 - Susi Lehtola <jussilehtola@fedoraproject.org> - 18.0-1.o180813.1752
- Initial release.

See Also

Package Description
PackageKit-1.1.10-1.fc28.i686.rpm Package management service
PackageKit-command-not-found-1.1.10-1.fc28.i686.rpm Ask the user to install command line programs automatically
PackageKit-cron-1.1.10-1.fc28.i686.rpm Cron job and related utilities for PackageKit
PackageKit-glib-1.1.10-1.fc28.i686.rpm GLib libraries for accessing PackageKit
PackageKit-glib-devel-1.1.10-1.fc28.i686.rpm GLib Libraries and headers for PackageKit
PackageKit-gstreamer-plugin-1.1.10-1.fc28.i686.rpm Install GStreamer codecs using PackageKit
PackageKit-gtk3-module-1.1.10-1.fc28.i686.rpm Install fonts automatically using PackageKit
Pencil2D-0.6.2-1.fc28.noarch.rpm Animation/drawing software
PyX-0.14.1-9.fc28.i686.rpm Python graphics package
PyX-doc-0.14.1-9.fc28.noarch.rpm Documentation for PyX
R-3.5.2-2.fc28.i686.rpm A language for data analysis and graphics
R-ALL-1.6.0-7.fc28.noarch.rpm Data of T- and B-cell Acute Lymphocytic Leukemia
R-AnnotationDbi-1.42.1-1.fc28.noarch.rpm Annotation Database Interface
R-BSgenome-1.48.0-1.fc28.noarch.rpm Infrastructure for Biostrings-based genome data packages
R-BSgenome.Celegans.UCSC.ce2-1.4.0-6.fc28.noarch.rpm Caenorhabditis elegans genome (UCSC Release ce2)
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