vasputils.gemspec in vasputils-0.0.10 vs vasputils.gemspec in vasputils-0.0.11
- old
+ new
@@ -3,45 +3,52 @@
# Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
# -*- encoding: utf-8 -*-
Gem::Specification.new do |s|
s.name = "vasputils"
- s.version = "0.0.10"
+ s.version = "0.0.11"
s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
s.authors = ["ippei94da"]
- s.date = "2012-06-19"
+ s.date = "2012-12-02"
s.description = "This gem provides parsers for some of input and output files for VASP.\n This will provide support command for computations."
s.email = "ippei94da@gmail.com"
- s.executables = ["checkvasp", "latticeconstants", "qsubvasp", "rmvaspout", "runvasp", "symposcar"]
+ s.executables = ["checkvasp", "genincar", "genkpoints", "genpotcar", "genvaspdir", "latticeconstants", "qsubvasp", "rmvaspout", "runvasp", "symposcar"]
s.extra_rdoc_files = [
"LICENSE.txt",
"README.rdoc"
]
s.files = [
".document",
+ "CHANGES",
"Gemfile",
"LICENSE.txt",
"README.rdoc",
"Rakefile",
"VERSION",
"bin/checkvasp",
+ "bin/genincar",
+ "bin/genkpoints",
+ "bin/genpotcar",
+ "bin/genvaspdir",
"bin/latticeconstants",
"bin/qsubvasp",
"bin/rmvaspout",
"bin/runvasp",
"bin/symposcar",
+ "example/dot.vasputils",
"lib/vasputils.rb",
"lib/vasputils/incar.rb",
"lib/vasputils/kpoints.rb",
"lib/vasputils/outcar.rb",
"lib/vasputils/poscar.rb",
"lib/vasputils/potcar.rb",
+ "lib/vasputils/potcar/concatenater.rb",
+ "lib/vasputils/setting.rb",
"lib/vasputils/vaspdir.rb",
"lib/vasputils/vaspgeometryoptimizer.rb",
"lib/vasputils/vaspkpointsfinder.rb",
- "memo.txt",
"test/calcseries/dup_finished/try00/CONTCAR",
"test/calcseries/dup_finished/try00/INCAR",
"test/calcseries/dup_finished/try00/KPOINTS",
"test/calcseries/dup_finished/try00/OUTCAR",
"test/calcseries/dup_finished/try00/POSCAR",
@@ -76,37 +83,350 @@
"test/calcseries/not_finished/try00/POTCAR",
"test/calcseries/not_finished/try00/lock",
"test/helper.rb",
"test/incar/INCAR.00",
"test/incar/INCAR.01",
+ "test/incar/test.vasputils",
"test/kpoints/g123-456",
"test/kpoints/m123-456",
"test/outcar/01-03-INT.OUTCAR",
"test/outcar/01-13-FIN.OUTCAR",
"test/outcar/02-05-FIN.OUTCAR",
"test/outcar/03-05-FIN.OUTCAR",
"test/outcar/10-01-FIN.OUTCAR",
"test/poscar/NOT_POSCAR",
- "test/poscar/POSCAR.00",
"test/poscar/POSCAR.01",
+ "test/poscar/POSCAR.4-0",
+ "test/poscar/trash/POSCAR.5-0",
"test/poscarparser/POSCAR.00",
"test/poscarparser/POSCAR.01",
"test/potcar/POTCAR",
"test/potcar/POTCAR.allElement",
"test/potcar/POTCAR.dummy",
+ "test/potcar/dummy/Ac/POTCAR",
+ "test/potcar/dummy/Ag/POTCAR",
+ "test/potcar/dummy/Ag_GW/POTCAR",
+ "test/potcar/dummy/Ag_pv/POTCAR",
+ "test/potcar/dummy/Al/POTCAR",
+ "test/potcar/dummy/Al_GW/POTCAR",
+ "test/potcar/dummy/Al_sv_GW/POTCAR",
+ "test/potcar/dummy/Am/POTCAR",
+ "test/potcar/dummy/Ar/POTCAR",
+ "test/potcar/dummy/Ar_GW/POTCAR",
+ "test/potcar/dummy/As/POTCAR",
+ "test/potcar/dummy/As_GW/POTCAR",
+ "test/potcar/dummy/As_d/POTCAR",
+ "test/potcar/dummy/At/POTCAR",
+ "test/potcar/dummy/At_d/POTCAR",
+ "test/potcar/dummy/Au/POTCAR",
+ "test/potcar/dummy/Au_GW/POTCAR",
+ "test/potcar/dummy/Au_pv_GW/POTCAR",
+ "test/potcar/dummy/B/POTCAR",
+ "test/potcar/dummy/B_GW/POTCAR",
+ "test/potcar/dummy/B_h/POTCAR",
+ "test/potcar/dummy/B_s/POTCAR",
+ "test/potcar/dummy/Ba_sv/POTCAR",
+ "test/potcar/dummy/Ba_sv_GW/POTCAR",
+ "test/potcar/dummy/Be/POTCAR",
+ "test/potcar/dummy/Be_GW/POTCAR",
+ "test/potcar/dummy/Be_sv/POTCAR",
+ "test/potcar/dummy/Be_sv_GW/POTCAR",
+ "test/potcar/dummy/Bi/POTCAR",
+ "test/potcar/dummy/Bi_GW/POTCAR",
+ "test/potcar/dummy/Bi_d/POTCAR",
+ "test/potcar/dummy/Bi_d_GW/POTCAR",
+ "test/potcar/dummy/Br/POTCAR",
+ "test/potcar/dummy/Br_GW/POTCAR",
+ "test/potcar/dummy/C/POTCAR",
+ "test/potcar/dummy/C_GW/POTCAR",
+ "test/potcar/dummy/C_GW_new/POTCAR",
+ "test/potcar/dummy/C_h/POTCAR",
+ "test/potcar/dummy/C_s/POTCAR",
+ "test/potcar/dummy/Ca_pv/POTCAR",
+ "test/potcar/dummy/Ca_sv/POTCAR",
+ "test/potcar/dummy/Ca_sv_GW/POTCAR",
+ "test/potcar/dummy/Cd/POTCAR",
+ "test/potcar/dummy/Cd_GW/POTCAR",
+ "test/potcar/dummy/Cd_pv_GW/POTCAR",
+ "test/potcar/dummy/Cd_sv_GW/POTCAR",
+ "test/potcar/dummy/Ce/POTCAR",
+ "test/potcar/dummy/Ce_3/POTCAR",
+ "test/potcar/dummy/Ce_GW/POTCAR",
+ "test/potcar/dummy/Ce_h/POTCAR",
+ "test/potcar/dummy/Cl/POTCAR",
+ "test/potcar/dummy/Cl_GW/POTCAR",
+ "test/potcar/dummy/Cl_h/POTCAR",
+ "test/potcar/dummy/Cm/POTCAR",
+ "test/potcar/dummy/Co/POTCAR",
+ "test/potcar/dummy/Co_GW/POTCAR",
+ "test/potcar/dummy/Co_pv/POTCAR",
+ "test/potcar/dummy/Co_sv/POTCAR",
+ "test/potcar/dummy/Co_sv_GW/POTCAR",
+ "test/potcar/dummy/Cr/POTCAR",
+ "test/potcar/dummy/Cr_pv/POTCAR",
+ "test/potcar/dummy/Cr_sv/POTCAR",
+ "test/potcar/dummy/Cr_sv_GW/POTCAR",
+ "test/potcar/dummy/Cs_sv/POTCAR",
+ "test/potcar/dummy/Cs_sv_GW/POTCAR",
+ "test/potcar/dummy/Cu/POTCAR",
+ "test/potcar/dummy/Cu_GW/POTCAR",
+ "test/potcar/dummy/Cu_pv/POTCAR",
+ "test/potcar/dummy/Cu_pv_GW/POTCAR",
+ "test/potcar/dummy/Dy/POTCAR",
+ "test/potcar/dummy/Dy_3/POTCAR",
+ "test/potcar/dummy/Er/POTCAR",
+ "test/potcar/dummy/Er_2/POTCAR",
+ "test/potcar/dummy/Er_3/POTCAR",
+ "test/potcar/dummy/Eu/POTCAR",
+ "test/potcar/dummy/Eu_2/POTCAR",
+ "test/potcar/dummy/Eu_3/POTCAR",
+ "test/potcar/dummy/F/POTCAR",
+ "test/potcar/dummy/F_GW/POTCAR",
+ "test/potcar/dummy/F_GW_new/POTCAR",
+ "test/potcar/dummy/F_h/POTCAR",
+ "test/potcar/dummy/F_s/POTCAR",
+ "test/potcar/dummy/Fe/POTCAR",
+ "test/potcar/dummy/Fe_GW/POTCAR",
+ "test/potcar/dummy/Fe_pv/POTCAR",
+ "test/potcar/dummy/Fe_sv/POTCAR",
+ "test/potcar/dummy/Fe_sv_GW/POTCAR",
+ "test/potcar/dummy/Fr_sv/POTCAR",
+ "test/potcar/dummy/Ga/POTCAR",
+ "test/potcar/dummy/Ga_GW/POTCAR",
+ "test/potcar/dummy/Ga_d/POTCAR",
+ "test/potcar/dummy/Ga_d_GW/POTCAR",
+ "test/potcar/dummy/Ga_h/POTCAR",
+ "test/potcar/dummy/Ga_pv_GW/POTCAR",
+ "test/potcar/dummy/Ga_sv_GW/POTCAR",
+ "test/potcar/dummy/Gd/POTCAR",
+ "test/potcar/dummy/Gd_3/POTCAR",
+ "test/potcar/dummy/Ge/POTCAR",
+ "test/potcar/dummy/Ge_GW/POTCAR",
+ "test/potcar/dummy/Ge_d/POTCAR",
+ "test/potcar/dummy/Ge_d_GW/POTCAR",
+ "test/potcar/dummy/Ge_h/POTCAR",
+ "test/potcar/dummy/Ge_sv_GW/POTCAR",
+ "test/potcar/dummy/H.25/POTCAR",
+ "test/potcar/dummy/H.33/POTCAR",
+ "test/potcar/dummy/H.42/POTCAR",
+ "test/potcar/dummy/H.5/POTCAR",
+ "test/potcar/dummy/H.58/POTCAR",
+ "test/potcar/dummy/H.66/POTCAR",
+ "test/potcar/dummy/H.75/POTCAR",
+ "test/potcar/dummy/H/POTCAR",
+ "test/potcar/dummy/H1.25/POTCAR",
+ "test/potcar/dummy/H1.33/POTCAR",
+ "test/potcar/dummy/H1.5/POTCAR",
+ "test/potcar/dummy/H1.66/POTCAR",
+ "test/potcar/dummy/H1.75/POTCAR",
+ "test/potcar/dummy/H_AE/POTCAR",
+ "test/potcar/dummy/H_GW/POTCAR",
+ "test/potcar/dummy/H_h/POTCAR",
+ "test/potcar/dummy/H_h_GW/POTCAR",
+ "test/potcar/dummy/H_s/POTCAR",
+ "test/potcar/dummy/He/POTCAR",
+ "test/potcar/dummy/He_GW/POTCAR",
+ "test/potcar/dummy/Hf/POTCAR",
+ "test/potcar/dummy/Hf_pv/POTCAR",
+ "test/potcar/dummy/Hf_sv/POTCAR",
+ "test/potcar/dummy/Hf_sv_GW/POTCAR",
+ "test/potcar/dummy/Hg/POTCAR",
+ "test/potcar/dummy/Ho/POTCAR",
+ "test/potcar/dummy/Ho_3/POTCAR",
+ "test/potcar/dummy/I/POTCAR",
+ "test/potcar/dummy/I_GW/POTCAR",
+ "test/potcar/dummy/In/POTCAR",
+ "test/potcar/dummy/In_d/POTCAR",
+ "test/potcar/dummy/In_d_GW/POTCAR",
+ "test/potcar/dummy/Ir/POTCAR",
+ "test/potcar/dummy/Ir_sv_GW/POTCAR",
+ "test/potcar/dummy/K_pv/POTCAR",
+ "test/potcar/dummy/K_sv/POTCAR",
+ "test/potcar/dummy/K_sv_GW/POTCAR",
+ "test/potcar/dummy/Kr/POTCAR",
+ "test/potcar/dummy/Kr_GW/POTCAR",
+ "test/potcar/dummy/La/POTCAR",
+ "test/potcar/dummy/La_s/POTCAR",
+ "test/potcar/dummy/Li/POTCAR",
+ "test/potcar/dummy/Li_AE_GW/POTCAR",
+ "test/potcar/dummy/Li_GW/POTCAR",
+ "test/potcar/dummy/Li_sv/POTCAR",
+ "test/potcar/dummy/Li_sv_GW/POTCAR",
+ "test/potcar/dummy/Lu/POTCAR",
+ "test/potcar/dummy/Lu_3/POTCAR",
+ "test/potcar/dummy/Mg/POTCAR",
+ "test/potcar/dummy/Mg_GW/POTCAR",
+ "test/potcar/dummy/Mg_pv/POTCAR",
+ "test/potcar/dummy/Mg_pv_GW/POTCAR",
+ "test/potcar/dummy/Mg_sv/POTCAR",
+ "test/potcar/dummy/Mg_sv_GW/POTCAR",
+ "test/potcar/dummy/Mn/POTCAR",
+ "test/potcar/dummy/Mn_GW/POTCAR",
+ "test/potcar/dummy/Mn_pv/POTCAR",
+ "test/potcar/dummy/Mn_sv/POTCAR",
+ "test/potcar/dummy/Mn_sv_GW/POTCAR",
+ "test/potcar/dummy/Mo/POTCAR",
+ "test/potcar/dummy/Mo_pv/POTCAR",
+ "test/potcar/dummy/Mo_sv/POTCAR",
+ "test/potcar/dummy/Mo_sv_GW/POTCAR",
+ "test/potcar/dummy/N/POTCAR",
+ "test/potcar/dummy/N_GW/POTCAR",
+ "test/potcar/dummy/N_GW_new/POTCAR",
+ "test/potcar/dummy/N_h/POTCAR",
+ "test/potcar/dummy/N_s/POTCAR",
+ "test/potcar/dummy/N_s_GW/POTCAR",
+ "test/potcar/dummy/Na/POTCAR",
+ "test/potcar/dummy/Na_pv/POTCAR",
+ "test/potcar/dummy/Na_sv/POTCAR",
+ "test/potcar/dummy/Na_sv_GW/POTCAR",
+ "test/potcar/dummy/Nb_pv/POTCAR",
+ "test/potcar/dummy/Nb_sv/POTCAR",
+ "test/potcar/dummy/Nb_sv_GW/POTCAR",
+ "test/potcar/dummy/Nd/POTCAR",
+ "test/potcar/dummy/Nd_3/POTCAR",
+ "test/potcar/dummy/Ne/POTCAR",
+ "test/potcar/dummy/Ne_GW/POTCAR",
+ "test/potcar/dummy/Ne_GW_soft/POTCAR",
+ "test/potcar/dummy/Ni/POTCAR",
+ "test/potcar/dummy/Ni_GW/POTCAR",
+ "test/potcar/dummy/Ni_pv/POTCAR",
+ "test/potcar/dummy/Ni_sv_GW/POTCAR",
+ "test/potcar/dummy/Np/POTCAR",
+ "test/potcar/dummy/Np_s/POTCAR",
+ "test/potcar/dummy/O/POTCAR",
+ "test/potcar/dummy/O_GW/POTCAR",
+ "test/potcar/dummy/O_GW_new/POTCAR",
+ "test/potcar/dummy/O_h/POTCAR",
+ "test/potcar/dummy/O_s/POTCAR",
+ "test/potcar/dummy/O_s_GW/POTCAR",
+ "test/potcar/dummy/Os/POTCAR",
+ "test/potcar/dummy/Os_pv/POTCAR",
+ "test/potcar/dummy/Os_sv_GW/POTCAR",
+ "test/potcar/dummy/P/POTCAR",
+ "test/potcar/dummy/P_GW/POTCAR",
+ "test/potcar/dummy/P_h/POTCAR",
+ "test/potcar/dummy/Pa/POTCAR",
+ "test/potcar/dummy/Pa_s/POTCAR",
+ "test/potcar/dummy/Pb/POTCAR",
+ "test/potcar/dummy/Pb_d/POTCAR",
+ "test/potcar/dummy/Pb_d_GW/POTCAR",
+ "test/potcar/dummy/Pd/POTCAR",
+ "test/potcar/dummy/Pd_GW/POTCAR",
+ "test/potcar/dummy/Pd_pv/POTCAR",
+ "test/potcar/dummy/Pm/POTCAR",
+ "test/potcar/dummy/Pm_3/POTCAR",
+ "test/potcar/dummy/Po/POTCAR",
+ "test/potcar/dummy/Po_d/POTCAR",
+ "test/potcar/dummy/Pr/POTCAR",
+ "test/potcar/dummy/Pr_3/POTCAR",
+ "test/potcar/dummy/Pt/POTCAR",
+ "test/potcar/dummy/Pt_GW/POTCAR",
+ "test/potcar/dummy/Pt_pv/POTCAR",
+ "test/potcar/dummy/Pt_pv_GW/POTCAR",
+ "test/potcar/dummy/Pt_sv_GW/POTCAR",
+ "test/potcar/dummy/Pu/POTCAR",
+ "test/potcar/dummy/Pu_s/POTCAR",
+ "test/potcar/dummy/README.UPDATES/POTCAR",
+ "test/potcar/dummy/RELEASE_NOTE.txt/POTCAR",
+ "test/potcar/dummy/Ra_sv/POTCAR",
+ "test/potcar/dummy/Rb_pv/POTCAR",
+ "test/potcar/dummy/Rb_sv/POTCAR",
+ "test/potcar/dummy/Rb_sv_GW/POTCAR",
+ "test/potcar/dummy/Re/POTCAR",
+ "test/potcar/dummy/Re_pv/POTCAR",
+ "test/potcar/dummy/Re_sv_GW/POTCAR",
+ "test/potcar/dummy/Rh/POTCAR",
+ "test/potcar/dummy/Rh_GW/POTCAR",
+ "test/potcar/dummy/Rh_pv/POTCAR",
+ "test/potcar/dummy/Rh_pv_GW/POTCAR",
+ "test/potcar/dummy/Rh_sv_GW/POTCAR",
+ "test/potcar/dummy/Rn/POTCAR",
+ "test/potcar/dummy/Ru/POTCAR",
+ "test/potcar/dummy/Ru_pv/POTCAR",
+ "test/potcar/dummy/Ru_pv_GW/POTCAR",
+ "test/potcar/dummy/Ru_sv/POTCAR",
+ "test/potcar/dummy/Ru_sv_GW/POTCAR",
+ "test/potcar/dummy/S/POTCAR",
+ "test/potcar/dummy/S_GW/POTCAR",
+ "test/potcar/dummy/S_h/POTCAR",
+ "test/potcar/dummy/Sb/POTCAR",
+ "test/potcar/dummy/Sb_GW/POTCAR",
+ "test/potcar/dummy/Sb_d_GW/POTCAR",
+ "test/potcar/dummy/Sc/POTCAR",
+ "test/potcar/dummy/Sc_sv/POTCAR",
+ "test/potcar/dummy/Sc_sv_GW/POTCAR",
+ "test/potcar/dummy/Se/POTCAR",
+ "test/potcar/dummy/Se_GW/POTCAR",
+ "test/potcar/dummy/Si/POTCAR",
+ "test/potcar/dummy/Si_GW/POTCAR",
+ "test/potcar/dummy/Si_sv_GW/POTCAR",
+ "test/potcar/dummy/Sm/POTCAR",
+ "test/potcar/dummy/Sm_3/POTCAR",
+ "test/potcar/dummy/Sn/POTCAR",
+ "test/potcar/dummy/Sn_d/POTCAR",
+ "test/potcar/dummy/Sn_d_GW/POTCAR",
+ "test/potcar/dummy/Sr_sv/POTCAR",
+ "test/potcar/dummy/Sr_sv_GW/POTCAR",
+ "test/potcar/dummy/Ta/POTCAR",
+ "test/potcar/dummy/Ta_pv/POTCAR",
+ "test/potcar/dummy/Ta_sv_GW/POTCAR",
+ "test/potcar/dummy/Tb/POTCAR",
+ "test/potcar/dummy/Tb_3/POTCAR",
+ "test/potcar/dummy/Tc/POTCAR",
+ "test/potcar/dummy/Tc_pv/POTCAR",
+ "test/potcar/dummy/Tc_sv/POTCAR",
+ "test/potcar/dummy/Tc_sv_GW/POTCAR",
+ "test/potcar/dummy/Te/POTCAR",
+ "test/potcar/dummy/Te_GW/POTCAR",
+ "test/potcar/dummy/Th/POTCAR",
+ "test/potcar/dummy/Th_s/POTCAR",
+ "test/potcar/dummy/Ti/POTCAR",
+ "test/potcar/dummy/Ti_pv/POTCAR",
+ "test/potcar/dummy/Ti_sv/POTCAR",
+ "test/potcar/dummy/Ti_sv_GW/POTCAR",
+ "test/potcar/dummy/Tl/POTCAR",
+ "test/potcar/dummy/Tl_d/POTCAR",
+ "test/potcar/dummy/Tm/POTCAR",
+ "test/potcar/dummy/Tm_3/POTCAR",
+ "test/potcar/dummy/U/POTCAR",
+ "test/potcar/dummy/U_s/POTCAR",
+ "test/potcar/dummy/V/POTCAR",
+ "test/potcar/dummy/V_pv/POTCAR",
+ "test/potcar/dummy/V_sv/POTCAR",
+ "test/potcar/dummy/V_sv_GW/POTCAR",
+ "test/potcar/dummy/W/POTCAR",
+ "test/potcar/dummy/W_pv/POTCAR",
+ "test/potcar/dummy/W_sv_GW/POTCAR",
+ "test/potcar/dummy/Xe/POTCAR",
+ "test/potcar/dummy/Xe_GW/POTCAR",
+ "test/potcar/dummy/Y_sv/POTCAR",
+ "test/potcar/dummy/Y_sv_GW/POTCAR",
+ "test/potcar/dummy/Yb/POTCAR",
+ "test/potcar/dummy/Yb_2/POTCAR",
+ "test/potcar/dummy/Zn/POTCAR",
+ "test/potcar/dummy/Zn_GW/POTCAR",
+ "test/potcar/dummy/Zn_pv_GW/POTCAR",
+ "test/potcar/dummy/Zn_sv_GW/POTCAR",
+ "test/potcar/dummy/Zr_sv/POTCAR",
+ "test/potcar/dummy/Zr_sv_GW/POTCAR",
+ "test/potcar/dummy/data_base/POTCAR",
+ "test/potcar/test.vasputils",
"test/repeatVasp/Iter2-Nsw2.00/INCAR",
"test/repeatVasp/Iter2-Nsw2.00/KPOINTS",
"test/repeatVasp/Iter2-Nsw2.00/POSCAR",
"test/repeatVasp/Iter2-Nsw2.00/POTCAR",
"test/repeatVasp/test.sh",
"test/test_incar.rb",
"test/test_kpoints.rb",
"test/test_outcar.rb",
"test/test_poscar.rb",
"test/test_potcar.rb",
+ "test/test_potcar_concatenater.rb",
+ "test/test_setting.rb",
"test/test_vaspdir.rb",
"test/test_vaspgeometryoptimizer.rb",
"test/test_vaspkpointsfinder.rb",
+ "test/test_vasputils.rb",
"test/vaspdir/finished/CONTCAR",
"test/vaspdir/finished/INCAR",
"test/vaspdir/finished/KPOINTS",
"test/vaspdir/finished/OUTCAR",
"test/vaspdir/finished/POSCAR",