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Create a new webpage to accept the Gaussian data #33

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rkarmuri opened this issue Feb 29, 2024 · 2 comments
Open
3 tasks

Create a new webpage to accept the Gaussian data #33

rkarmuri opened this issue Feb 29, 2024 · 2 comments
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@rkarmuri
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rkarmuri commented Feb 29, 2024

Create another webpage for Gaussian data with the idea of creating input fields as in ORCA data. Discuss with the client the Gaussian data and what section numbers and information they want us to retrieve. Also, add some styling to the web page. We will later combine both the ORCA data webpage and the Gaussian data webpage into one.

Success criteria:

  • A discussion with the client on section numbers and information to be retrieved from Gaussian data is clarified and documented in the ReadMe file.
  • A new webpage is created to handle Gaussian data input.
  • Feedback from the client is gathered and incorporated into the UI components as appropriate.
@mkalal6 mkalal6 self-assigned this Mar 20, 2024
mkalal6 added a commit that referenced this issue Mar 25, 2024
mkalal6 added a commit that referenced this issue Apr 8, 2024
SiriChandanaGarimella added a commit that referenced this issue Apr 9, 2024
fixes issue #33 Webpage for Gaussian Data
@mkalal6
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mkalal6 commented Apr 25, 2024

Client feedback:
Data to be extracted:
Cycles:

  • Last or first should be the main options because the number of cycles change
  • Start from some row to end in some row
  • Separate over multiple files, “for this keyword I want 3 lines or for some other keywords I want 10 lines”
  • X,Y,Z Coordinates,
  • Energy,
  • Thermal energy,
  • Frequencies,
    Outputs should be in one file

@SiriChandanaGarimella
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This issue will be on hold until the issues with the search on an ORCA log file are fixed.

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