mvdh7 / calkulate Goto Github PK

I'm having trouble figuring out how to export the results of calkulate. I tried using the following commands:

result = data.solve()
result.to_csv("result.csv")

And got the following results (see "results.csv"). It didn't actually calculate alkalinity for some reason.

I tried modifying my code to generate the data in an output file (see code below):

**#!/usr/bin/env python

import numpy as np
import os
import pandas as pd
import calkulate as calk

data = calk.read_csv("/home/sheikc/bjkramer/AlkalinityFiles/2022Metadata+Standards.csv").calkulate()
data.alkalinity # <== here are your alkalinity results
data.alkalinity.to_csv("/home/sheikc/bjkramer/AlkalinityFiles/GreatLakes2022Alkalinity_Calkulate.csv", index=False)**

And I just got an empty dataframe aside from the header name ("GreatLakes2022Alkalinity_Calkulate.csv").

I also keep getting the error that calkulate cannot find the standard files. I tried moving them to another directory separate from the titration files (see filepath in "2022Metadata+Standards.csv") thinking this would fix the issue and it didn't.

Could this be why I'm not getting results?

Whatever the issue is, I get the feeling it's a quick fix, but I'm not sure.

2022Metadata+Standards.csv
GreatLakes2022Alkalinity_Calkulate.csv
result.csv

Add more choices for dissociation constants to use in solving the titrations

Dear Matthew,

here there is one error message I will get with a couple of installations of Python 3.8 or 3.7:
I have installed your PyCO2SYS ver 1.5.1 and your calkulate ver. 2.3.0.
When I want to import calkulate following message occurs:
cannot import name 'assemble' from 'PyCO2SYS' (path) init.py

Unfortunately the package 'calkulate' is not running.
Do you have any clue about this? Thanks a lot.
best regards
Matthias

https://or.water.usgs.gov/alk/

Add in NH₃ to the sim.AT equation and associated functions

Enable the solve functions to allow the dissolved inorganic carbon (CT) concentration to vary through the titration, for example to represent CO₂ loss from the sample.

Concentrations of total sulfate ST, fluoride FT and so on are taken as functions of salinity, in the functions wrapped for MATLAB. Build new wrapper with more flexible input options.

To the best of my knowledge, Calkulate does not currently have the capacity to process titrations with an EMF reading in pH units. The metadata table at tests/data/titration_table.csv denotes a column called "measurement_type" with options of "EMF" and "pH", but I do not believe the program currently utilizes this option. Replacement of mV readings with the corresponding pH values (calculated with the estimated value of emf0 for the titration) results in an error: "Calkulate: ERROR solving '[sample]'!".

[(https://calkulate.readthedocs.io/en/latest/io)/] calls for EMF readings in either mV or pH, but this may be misleading. Might it be useful to either implement support for pH-based titration, or remove references to the same? Support for pH-based titration could be implemented by conversion (i.e. convert/pH_to_emf) with a user-provided value of emf0.

Eliminate call to numpy2double in calk_Dickson1981 function

Dear Dr. Matthew Humphrey,
thanks for the new versio of calkulate!
when I go for the metadatafile I get following output:

Calkulate: calibrating titrant_molinity...

Calkulate: ERROR calibrating 'seawater-CRM-144.dat'!
Calkulate: ERROR calibrating 'filename-does-not-exist.dat'!
Calkulate: ERROR calibrating 'seawater-CRM-144-function.dat'!
Calkulate: ERROR calibrating 'Dickson-1981-pH-no_phosphate.dat'!
Calkulate: ERROR calibrating 'Dickson-1981-pH-with_phosphate.dat'!
Calkulate: calibration complete!
Calkulate: solving alkalinity...
Calkulate: ERROR solving 'seawater-CRM-144.dat'!
Calkulate: ERROR solving 'filename-does-not-exist.dat'!
Calkulate: ERROR solving 'seawater-CRM-144-function.dat'!
Calkulate: solving complete!

The data.alkalinity values are NaN

I don't have any idea what is wrong, because I am dealing with the original titration_table.csv as meatadatafile and all *.dat files are available.
best regards
Matthias

Add a subplot with the titration file temperature, and any Tk_force value, in calk_ptl (MATLAB).