Version 0.10.3

Small fix applied for solvent checking routine.

Version 0.10.2

Bug fix for cases where multiple instances of the same compound are used in a single step. Added several new unit tests as well.

Version 0.10.1

An upgrade release for version 0.10. This new version adds the following features:

• Added support for multiple compounds of the same name in the same reaction. In other words, it is now possible to break up solvent usage based on inputs from a batch sheet/experimental section, such as multiple washes. This can be helpful if different usages of the same compound need to be separated for accounting reasons. Note: There are some caveats when using the value_mod method for setting values. See the value_mod doc string.
• There is a new filter_vals flag that can be used when creating a CoreCost or subclass instance. This flag turns on/off the filtering of certain values from the output costing table. By default, the values will be filtered (which was the previous behavior). The unfiltered data can be useful for additional processing, but keep in mind that some of data in the output table will no longer be valid for the route, such as the PMI.
• Some minor bug fixes have been added.

Version 0.10.0

Another major code refactor, but the interface is substantially simplified.

Here's some of the major changes:

• New documentation: A couple of inital pages of documentation have been added to describe the input and output tables from the costcalc calculations. This is helpful for the web app interface.

  • The Table input documentation and web application have links to new template Excel files, which were updated with the changes below.

  • Includes a discussion of the new "Mass" column (below) and special case inputs, e.g. kg/kg solid loadings and recycling with number of batches

• PMI calculations fixed. The older PMI calculation was taking into account the 1.0 kg of product, which was in error. This has been fixed -- old PMI values will be 1 unit too large.

• Compound ordering in Reaction table:

  • The first compound in a reaction must be the limiting reagent/reference (for solvents). However, the equivalents for this compound do not need to be 1.
  • The last compound in a reaction must be the final product. This makes it possible to infer the reaction connections, making the confusing "Cost step" column unncessary (below).
  • The ordering of the reactions and Step labels can still be arbitrary, though.

• Column name changes. "Cost" (materials sheet) is now "$/kg", and "Sol Recyc" is now "Recycle".

  • The old "Cost" column was confusing because it sometimes was referring to price. The "$/kg" is more general and also indicates the units.
  • The "Recycle" values are now general purpose, and can be used for any value, not just solvents. Solvents are no longer required to provide a "Recycle".
  • A warning will be provided for the time being if the wrong column names are provided, and the names will be changed automatically. However, this behavior may change in the future.

• Column deprecations: "Relative" and "Cost step" are no longer required. (If they are provided, they will be ignored/overwritten, repsecitvely.) The reasons for this are described above. This greatly simplifies the Reactions table, because these two columns were difficult to explain.

• Optional columns:

  • OPEX: The "OPEX" column is now optional and is not included in the template files. This was another case that was hard to describe, and rarely used. Making this also simplifies the Reactions table input.
  • Mass: The optional "Mass" column can be added if reagent/solvent usages are given in mass units (e.g. batch records).

• The error printing has been updated. This affects Google Colaboratory users the most, as the error messages won't be printed until the end of the error trace. But this makes the exception class behave in a more rational way.

Version 0.9.1

This update improves the doc strings and converts the helper classes into individual functions. The value_mod helper function, though, was converted into a method of the CoreCost class.

Version 0.9

• Unit tests added
• Custom exceptions
• Further refactoring of the code base into additional modules

Version 0.7 Release

This version incorporates a significant reorganization of the code base to move the core functionality into its own file. The frontends and helper functions are now in separate files as well. A WebApp frontend has been added for use with Streamlit. See the costcalc_sl repo for a demo app.

Version 0.3 Release

This release adds in the Excel/csv costing classes, and uses those as a base class for Colab class. Several new methods are introduced, and many bug fixes are included. Some changes to the input files are necessary, but the result is cleaner.

Version 0.2 release

This completes the full rewrite of the codebase into object classes. This version is fully functional in Google Colab environment. The next version may add in the static, local file readers from the older costcalc code base.