Ecosyste.ms: Issues

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GitHub / NU-CEM/ThermoPot issues and pull requests

#26 - Fix incorrect unit label when plotting

Issue - State: open - Opened by lucydot about 2 years ago
Labels: bug

#25 - Update jupyter notebooks

Pull Request - State: closed - Opened by prakayastha about 2 years ago

#24 - Add files

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#23 - adding thermal properties for a larger temperature range

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#22 - Add files

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#21 - cleaning up phonopy files and updating tutorial

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#20 - making folder names consistent

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#19 - adding phonopy results for 327 phases

Pull Request - State: closed - Opened by prakayastha over 2 years ago - 1 comment

#18 - Create a legend for the potentials plot

Issue - State: open - Opened by lucydot over 2 years ago
Labels: bug

#17 - adding raw files for gases - hse06 not available right now

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#16 - Write unit tests using pytest

Issue - State: open - Opened by lucydot over 2 years ago
Labels: testing

#15 - Write/improve module/class/function docstrings

Issue - State: open - Opened by lucydot over 2 years ago
Labels: documentation, good first issue

#14 - Update docs

Pull Request - State: closed - Opened by prakayastha over 2 years ago

#13 - Fix the check_attributes method within the Calculations class

Issue - State: open - Opened by lucydot over 2 years ago
Labels: bug

#12 - Fix broken tests!

Issue - State: closed - Opened by lucydot over 2 years ago

#11 - Automatically transpose the pressure array

Issue - State: open - Opened by lucydot over 2 years ago
Labels: good first issue

#10 - Remove references to `phonopy-FHI-aims` from the documentation

Issue - State: open - Opened by prakayastha over 2 years ago
Labels: documentation, good first issue

#9 - Option to create a material with multiple calculation instances

Issue - State: open - Opened by lucydot over 2 years ago
Labels: enhancement

#8 - Allow users to calculate thermodynamic potentials without specifying phonon data

Issue - State: open - Opened by lucydot over 2 years ago
Labels: enhancement

#7 - Do not pre-specify the xc-keyword options in the Calculations class

Issue - State: open - Opened by lucydot over 2 years ago - 1 comment
Labels: bug

#6 - Create a command-line-interface for common use cases of ThermoPot

Issue - State: open - Opened by lucydot over 2 years ago
Labels: enhancement

#5 - Allow automatic scaling of the plot colorbar in `potential` and `potentials`

Issue - State: open - Opened by lucydot over 2 years ago
Labels: bug

#4 - Think about renaming the variable used for the Gibbs free energy

Issue - State: open - Opened by lucydot over 2 years ago
Labels: good first issue

#3 - Check if the `phonon_filepath` is correct when creating `materials.Solid` instance

Issue - State: open - Opened by lucydot over 2 years ago
Labels: good first issue

#2 - Make code less fragile and more extendable - Use ASE!

Issue - State: open - Opened by lucydot over 2 years ago
Labels: enhancement

#1 - Combine the `Potential` and `Potentials` classes

Issue - State: open - Opened by lucydot over 2 years ago
Labels: refactoring