vasputils 0.1.4 → 0.1.5
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- checksums.yaml +4 -4
- data/CHANGES +6 -1
- data/VERSION +1 -1
- data/lib/vasputils/vasprunxml.rb +44 -0
- data/test/{test_incar.rb → incar/test_incar.rb} +0 -0
- data/test/{test_kpoints.rb → kpoints/test_kpoints.rb} +0 -0
- data/test/{test_outcar.rb → outcar/test_outcar.rb} +0 -0
- data/test/{test_poscar.rb → poscar/test_poscar.rb} +0 -0
- data/test/{test_potcar.rb → potcar/test_potcar.rb} +0 -0
- data/test/{test_potcar_concatenater.rb → potcar/test_potcar_concatenater.rb} +0 -0
- data/test/{test_vaspdir.rb → vaspdir/test_vaspdir.rb} +0 -0
- data/test/{test_vaspebmdir.rb → vaspebmdir/test_vaspebmdir.rb} +0 -0
- data/test/{test_vaspgeometryoptimizer.rb → vaspgeometryoptimizer/test_vaspgeometryoptimizer.rb} +0 -0
- data/test/vasprunxml/P-1.xml +19234 -0
- data/test/{test_vasprunxml.rb → vasprunxml/test_vasprunxml.rb} +39 -0
- data/vasputils.gemspec +14 -13
- metadata +13 -12
checksums.yaml
CHANGED
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@@ -1,7 +1,7 @@
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---
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SHA1:
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metadata.gz:
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data.tar.gz:
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metadata.gz: c26b80c3b6f26e75b82fd9ff8aff4637d4ca3aa3
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4
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data.tar.gz: 9396cc883373c29b9cf6e6062bf95644bd1e2ff4
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SHA512:
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metadata.gz:
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data.tar.gz:
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metadata.gz: 0a87e43e2da30db8ec0d119d606e5f918c3e580763c06c5f8faa63059519d2ebf75dfe9ba7d66e5c7b3388b526aadc1e7d14cb2e668d29a955301d007c44b98c
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7
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data.tar.gz: 9789dd7f92860fb72997bcc625942bc8c47521db747c0ecbe9ebe688ece468acebf15f56b1e8b214482a85e8633b776d9eb69daed37ba413aece0e2315ac46cb
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data/CHANGES
CHANGED
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@@ -1,6 +1,11 @@
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= vasputils changelog
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== Master (for 0.1.
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== Master (for 0.1.6)
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== Version 0.1.5 [2016-05-11] released
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* Add VasprunXml::calculation_basis
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* Add VasprunXml::elements
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* Add VasprunXml::calculation_cells
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== Version 0.1.4 [2016-05-09] released
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* Refactoring of unused variables
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data/VERSION
CHANGED
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@@ -1 +1 @@
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1
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0.1.
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1
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0.1.5
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data/lib/vasputils/vasprunxml.rb
CHANGED
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@@ -111,5 +111,49 @@ class VaspUtils::VasprunXml
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def calculation_energies
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@data.xpath("/modeling/calculation/energy/i[@name='e_fr_energy']").children.to_a.map{|i| i.to_s.to_f}
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end
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def calculation_basis
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results = []
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@data.xpath('/modeling/calculation/structure/crystal/varray[@name="basis"]').each do |i|
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results << i.xpath('v').children.map{|j| j.to_s.strip.split.map{|k| k.to_f}}
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end
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results
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end
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#元素リスト
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def elements
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results = []
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@data.xpath('/modeling/atominfo/array[@name="atoms"]/set/rc').each do |i|
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results << i.children[0].children.to_s
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end
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results
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end
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def calculation_cells
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#calculation_basis #格子定数リスト
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#pp calculation_basis
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#pp elements
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#pp positions_list[0].size
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basis = calculation_basis
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elems = elements
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poss_list = positions_list
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results = []
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poss_list.size.times do |i_step|
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basis[i_step]
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atoms = []
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elems.size.times do |atom_id|
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#pp atom_id
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atoms << CrystalCell::Atom.new(elems[atom_id], poss_list[i_step][atom_id])
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end
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results << CrystalCell::Cell.new(basis[i_step], atoms)
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end
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results
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end
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private
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end
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data/test/{test_vaspgeometryoptimizer.rb → vaspgeometryoptimizer/test_vaspgeometryoptimizer.rb}
RENAMED
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