- Committer: Package Import Robot
- Date: 2013-07-04 12:14:55 UTC
- mfrom: (1.1.2)
- Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
+ Multi-reference coupled cluster (MRCC) approaches
+ Hybrid DFT calculations with short-range HF
+ New density-functionals including Minnesota (M08, M11) and HSE hybrid
functionals
+ X-ray absorption spectroscopy (XAS) with TDDFT
+ Analytical gradients for the COSMO solvation model
+ Transition densities from TDDFT
+ DFT+U and Electron-Transfer (ET) methods for plane wave calculations
+ Exploitation of space group symmetry in plane wave geometry optimizations
+ Local density of states (LDOS) collective variable added to Metadynamics
+ Various new XC functionals added for plane wave calculations, including
hybrid and range-corrected ones
+ Electric field gradients with relativistic corrections
+ Nudged Elastic Band optimization method
+ Updated basis sets and ECPs
[ Daniel Leidert ]
* debian/watch: Fixed.
[ Andreas Tille ]
* debian/upstream: References
[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
#701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
+ Multi-reference coupled cluster (MRCC) approaches
+ Hybrid DFT calculations with short-range HF
+ New density-functionals including Minnesota (M08, M11) and HSE hybrid
functionals
+ X-ray absorption spectroscopy (XAS) with TDDFT
+ Analytical gradients for the COSMO solvation model
+ Transition densities from TDDFT
+ DFT+U and Electron-Transfer (ET) methods for plane wave calculations
+ Exploitation of space group symmetry in plane wave geometry optimizations
+ Local density of states (LDOS) collective variable added to Metadynamics
+ Various new XC functionals added for plane wave calculations, including
hybrid and range-corrected ones
+ Electric field gradients with relativistic corrections
+ Nudged Elastic Band optimization method
+ Updated basis sets and ECPs
[ Daniel Leidert ]
* debian/watch: Fixed.
[ Andreas Tille ]
* debian/upstream: References
[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
#701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.
| Filename | Latest Rev | Last Changed | Committer | Comment | Size | ||
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64to32blas
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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analyz
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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argos
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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atomscf
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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basis
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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blas
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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bq
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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cafe
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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cca
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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ccca
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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cckohn
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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ccsd
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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chelp
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1.1.1 | 12 years ago | Package Import Robot | Import upstream version 6.1 |
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config
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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cons
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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cphf
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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dangchang
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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data
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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ddscf
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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develop
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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diana
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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dntmc
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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dplot
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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drdy
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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driver
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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esp
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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etrans
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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fft
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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geninterface
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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geom
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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gradients
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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hessian
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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include
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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inp
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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input
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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java
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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lapack
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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leps
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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mcscf
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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moints
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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mp2_grad
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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mrpt
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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nbo
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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ncc
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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nwdft
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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NWints
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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nwmd
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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nwpw
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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nwxc
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1.1.2 | 11 years ago | Package Import Robot | Import upstream version 6.3 |
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optim
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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peigs
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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perfm
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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prepar
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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property
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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pstat
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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python
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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qhop
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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qmd
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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qmmm
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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rimp2
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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rimp2_grad
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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rism
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1.1.1 | 12 years ago | Package Import Robot | Import upstream version 6.1 |
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rtdb
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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selci
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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smd
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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space
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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stepper
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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symmetry
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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task
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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tce
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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tools
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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transport
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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uccsdt
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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util
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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vib
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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vscf
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1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 |
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32_to_64 |
1.1.1 | 12 years ago | Package Import Robot | Import upstream version 6.1 | 248 bytes |
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empty.nw |
1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 | 60 bytes |
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GNUmakefile |
1.1.2 | 11 years ago | Package Import Robot | Import upstream version 6.3 | 6.4 KB |
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HOWtoTAG |
1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 | 1.1 KB |
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MakeFile |
1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 | 1.8 KB |
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nwchem.dsp |
1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 | 6.9 KB |
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nwchem.dsw |
1 | 13 years ago | Bazaar Package Importer | Import upstream version 6.0 | 11.5 KB |
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nwchem.F |
1.1.2 | 11 years ago | Package Import Robot | Import upstream version 6.3 | 21.2 KB |
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nwchem.nw |
1.1.1 | 12 years ago | Package Import Robot | Import upstream version 6.1 | 342 bytes |
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stubs.F |
1.1.2 | 11 years ago | Package Import Robot | Import upstream version 6.3 | 12.1 KB |
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stubs_win32.F |
1.1.1 | 12 years ago | Package Import Robot | Import upstream version 6.1 | 5.9 KB |
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