gaussian_parser 0.0.1
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 +7 -0
- data/.gitignore +11 -0
- data/.rspec +3 -0
- data/.travis.yml +5 -0
- data/CODE_OF_CONDUCT.md +74 -0
- data/Gemfile +6 -0
- data/Gemfile.lock +37 -0
- data/README.md +39 -0
- data/Rakefile +6 -0
- data/bin/console +14 -0
- data/bin/setup +8 -0
- data/exe/gaussian_parser +7 -0
- data/gaussian_parser.gemspec +50 -0
- data/lib/gaussian_parser.rb +8 -0
- data/lib/gaussian_parser/cli.rb +20 -0
- data/lib/gaussian_parser/data_processor.rb +242 -0
- data/lib/gaussian_parser/file_item_processor.rb +112 -0
- data/lib/gaussian_parser/parser.rb +52 -0
- data/lib/gaussian_parser/processors/atom_processor.rb +26 -0
- data/lib/gaussian_parser/processors/results_processor.rb +22 -0
- data/lib/gaussian_parser/utils/periodic_table.rb +133 -0
- data/lib/gaussian_parser/version.rb +3 -0
- data/output/1_Orpiment_As2S3_tHCTH_6-311G_3df.log/molecular_orbitals.dat +1286 -0
- metadata +132 -0
metadata
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--- !ruby/object:Gem::Specification
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name: gaussian_parser
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version: !ruby/object:Gem::Version
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version: 0.0.1
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platform: ruby
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authors:
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- Paul I
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autorequire:
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bindir: exe
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cert_chain: []
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date: 2018-09-08 00:00:00.000000000 Z
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dependencies:
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- !ruby/object:Gem::Dependency
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name: colorize
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requirement: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: 0.8.1
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type: :runtime
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: 0.8.1
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- !ruby/object:Gem::Dependency
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name: bundler
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requirement: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: '1.16'
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type: :development
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: '1.16'
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- !ruby/object:Gem::Dependency
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name: rake
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requirement: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: '10.0'
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type: :development
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: '10.0'
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- !ruby/object:Gem::Dependency
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name: rspec
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requirement: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: '3.0'
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type: :development
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prerelease: false
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version_requirements: !ruby/object:Gem::Requirement
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requirements:
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- - "~>"
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- !ruby/object:Gem::Version
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version: '3.0'
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description: |2
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Gaussian (http://gaussian.com/) is one of the most popular general purpose computational chemistry
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software packages. The output genearated by it contains a lot of data which should
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be structured properly before evaluation.
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The purpose of the Gaussian Parser is to perform routine operations for better and faster
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log data processing. Currently it's able to parse the output file and process the data for
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- Distance matrix
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- Molecular Orbital Coefficients
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- Harmonic frequencies
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email:
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- ihnatolia3@gmail.com
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executables:
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- gaussian_parser
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extensions: []
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extra_rdoc_files: []
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files:
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- ".gitignore"
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- ".rspec"
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- ".travis.yml"
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- CODE_OF_CONDUCT.md
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- Gemfile
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- Gemfile.lock
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- README.md
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- Rakefile
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- bin/console
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- bin/setup
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- exe/gaussian_parser
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- gaussian_parser.gemspec
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- lib/gaussian_parser.rb
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- lib/gaussian_parser/cli.rb
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- lib/gaussian_parser/data_processor.rb
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- lib/gaussian_parser/file_item_processor.rb
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- lib/gaussian_parser/parser.rb
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- lib/gaussian_parser/processors/atom_processor.rb
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- lib/gaussian_parser/processors/results_processor.rb
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- lib/gaussian_parser/utils/periodic_table.rb
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- lib/gaussian_parser/version.rb
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- output/1_Orpiment_As2S3_tHCTH_6-311G_3df.log/molecular_orbitals.dat
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homepage: https://github.com/paul-ihnatolia/gaussian_parser
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licenses: []
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metadata: {}
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post_install_message:
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rdoc_options: []
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require_paths:
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- lib
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required_ruby_version: !ruby/object:Gem::Requirement
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requirements:
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- - ">="
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- !ruby/object:Gem::Version
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version: '0'
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required_rubygems_version: !ruby/object:Gem::Requirement
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requirements:
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- - ">="
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- !ruby/object:Gem::Version
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version: '0'
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requirements: []
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rubyforge_project:
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rubygems_version: 2.7.6
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signing_key:
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specification_version: 4
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summary: Parse Gaussian output log file and structure data
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test_files: []
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