vasputils 0.0.0 → 0.0.1
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- data/Gemfile +1 -0
- data/Rakefile +1 -1
- data/bin/lsvaspdir +4 -1
- data/lib/vasputils/poscar.rb +0 -0
- data/lib/vasputils/vaspdir.rb +257 -253
- data/test/test_vaspdir.rb +235 -235
- data/vasputils.gemspec +7 -110
- metadata +30 -170
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +0 -27
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +0 -2025
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +0 -619
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/PI/INCAR +0 -28
- data/test/vaspdir/PI/KPOINTS +0 -5
- data/test/vaspdir/PI/PI12345 +0 -0
- data/test/vaspdir/PI/POSCAR +0 -57
- data/test/vaspdir/PI/POTCAR +0 -698
- data/test/vaspdir/lock/INCAR +0 -28
- data/test/vaspdir/lock/KPOINTS +0 -5
- data/test/vaspdir/lock/POSCAR +0 -57
- data/test/vaspdir/lock/POTCAR +0 -698
- data/test/vaspdir/lock/lock +0 -0
- data/test/vaspdir/lock-PI/INCAR +0 -28
- data/test/vaspdir/lock-PI/KPOINTS +0 -5
- data/test/vaspdir/lock-PI/PI12345 +0 -0
- data/test/vaspdir/lock-PI/POSCAR +0 -57
- data/test/vaspdir/lock-PI/POTCAR +0 -698
- data/test/vaspdir/lock-PI/lock +0 -0
- data/test/vaspdir/next-try00/CONTCAR +0 -17
- data/test/vaspdir/next-try00/INCAR +0 -28
- data/test/vaspdir/next-try00/KPOINTS +0 -6
- data/test/vaspdir/next-try00/OUTCAR +0 -2025
- data/test/vaspdir/next-try00/POSCAR +0 -12
- data/test/vaspdir/next-try00/POTCAR +0 -3151
- data/test/vaspdir/next-try00/lock +0 -0
- data/test/vaspdir/not-yet-ISIF2/INCAR +0 -28
- data/test/vaspdir/not-yet-ISIF2/KPOINTS +0 -5
- data/test/vaspdir/not-yet-ISIF2/PI17489 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI17736 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI1858 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI1866 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI2059 +0 -2
- data/test/vaspdir/not-yet-ISIF2/POSCAR +0 -57
- data/test/vaspdir/not-yet-ISIF2/POTCAR +0 -698
- data/test/vaspdir/not-yet-ISIF3/INCAR +0 -28
- data/test/vaspdir/not-yet-ISIF3/KPOINTS +0 -5
- data/test/vaspdir/not-yet-ISIF3/POSCAR +0 -57
- data/test/vaspdir/not-yet-ISIF3/POTCAR +0 -698
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