Add Computational Chemistry, Computational Biology, and Materials Science Categories to Science

src/boot/categories.toml

@@ -110,7 +110,7 @@ Crates related to the automotive industry, including vehicle control and diagnos
 [caching]
 name = "Caching"
 description = """
-Crates to store the results of previous computations in order to reuse 
+Crates to store the results of previous computations in order to reuse
 the results.
 """
 
@@ -123,7 +123,7 @@ Compiler implementations, including interpreters and transpilers.
 [command-line-interface]
 name = "Command-line interface"
 description = """
-Crates to help create command line interfaces, such as argument 
+Crates to help create command line interfaces, such as argument
 parsers, line-editing, or output coloring and formatting.
 """
 
@@ -178,29 +178,29 @@ Crates to interface with database management systems.
 [database-implementations]
 name = "Database implementations"
 description = """
-Databases allow clients to store and query large amounts of data in an 
-efficient manner. This category is for database management systems 
+Databases allow clients to store and query large amounts of data in an
+efficient manner. This category is for database management systems
 implemented in Rust.
 """
 
 [data-structures]
 name = "Data structures"
 description = """
-Rust implementations of particular ways of organizing data suited for 
+Rust implementations of particular ways of organizing data suited for
 specific purposes.
 """
 
 [date-and-time]
 name = "Date and time"
 description = """
-Crates to manage the inherent complexity of dealing with the fourth 
+Crates to manage the inherent complexity of dealing with the fourth
 dimension.
 """
 
 [development-tools]
 name = "Development tools"
 description = """
-Crates that provide developer-facing features such as testing, debugging, 
+Crates that provide developer-facing features such as testing, debugging,
 linting, performance profiling, autocompletion, formatting, and more.
 """
 
@@ -219,14 +219,14 @@ Subcommands that extend the capabilities of Cargo.
 [development-tools.categories.debugging]
 name = "Debugging"
 description = """
-Crates to help you figure out what is going on with your code such as 
+Crates to help you figure out what is going on with your code such as
 logging, tracing, or assertions.
 """
 
 [development-tools.categories.ffi]
 name = "FFI"
 description = """
-Crates to help you better interface with other languages. This 
+Crates to help you better interface with other languages. This
 includes binding generators and helpful language constructs.
 """
 
@@ -257,15 +257,15 @@ Crates to help with sending, receiving, formatting, and parsing email.
 [embedded]
 name = "Embedded development"
 description = """
-Crates that are primarily useful on embedded devices or 
+Crates that are primarily useful on embedded devices or
 without an operating system.
 """
 
 [emulators]
 name = "Emulators"
 description = """
-Emulators allow one computer to behave like another, often to allow 
-running software that is not natively available on the host 
+Emulators allow one computer to behave like another, often to allow
+running software that is not natively available on the host
 computer. Video game systems are commonly emulated.
 """
 
@@ -278,8 +278,8 @@ Encoding and/or decoding data from one data format to another.
 [external-ffi-bindings]
 name = "External FFI bindings"
 description = """
-Direct Rust FFI bindings to libraries written in other languages; 
-often denoted by a -sys suffix. Safe and idiomatic wrappers are in 
+Direct Rust FFI bindings to libraries written in other languages;
+often denoted by a -sys suffix. Safe and idiomatic wrappers are in
 the API bindings category.
 """
 
@@ -298,30 +298,30 @@ Crates for dealing with money. Accounting, trading, investments, taxes, banking
 [game-engines]
 name = "Game engines"
 description = """
-For crates that try to provide a \"one-stop-shop\" for 
+For crates that try to provide a \"one-stop-shop\" for
 all of your game development needs.
 """
 
 [game-development]
 name = "Game development"
 description = """
-For crates that focus on some individual part of accelerating 
+For crates that focus on some individual part of accelerating
 the development of games.
 """
 
 [games]
 name = "Games"
 description = """
-Applications for fun and entertainment. If Rust the video game were 
-implemented in Rust the programming language, it would belong in this 
-category. Libraries to help create video games are in the 
+Applications for fun and entertainment. If Rust the video game were
+implemented in Rust the programming language, it would belong in this
+category. Libraries to help create video games are in the
 Game engines category.
 """
 
 [graphics]
 name = "Graphics"
 description = """
-Crates for graphics libraries and applications, including raster and vector 
+Crates for graphics libraries and applications, including raster and vector
 graphics primitives such as geometry, curves, and color.
 """
 
@@ -340,14 +340,14 @@ Crates to interface with specific CPU or other hardware features.
 [internationalization]
 name = "Internationalization (i18n)"
 description = """
-Crates to help develop software capable of adapting to various 
+Crates to help develop software capable of adapting to various
 languages and regions.
 """
 
 [localization]
 name = "Localization (L10n)"
 description = """
-Crates to help adapting internationalized software to specific 
+Crates to help adapting internationalized software to specific
 languages and regions.
 """
 
@@ -360,14 +360,14 @@ Crates with a mathematical aspect.
 [memory-management]
 name = "Memory management"
 description = """
-Crates to help with allocation, memory mapping, garbage collection, 
+Crates to help with allocation, memory mapping, garbage collection,
 reference counting, or interfaces to foreign memory managers.
 """
 
 [multimedia]
 name = "Multimedia"
 description = """
-Crates that provide audio, video, and image processing or rendering 
+Crates that provide audio, video, and image processing or rendering
 engines.
 """
 
@@ -398,7 +398,7 @@ Crates that encode or decode binary data in multimedia formats.
 [network-programming]
 name = "Network programming"
 description = """
-Crates dealing with higher-level network protocols such as FTP, HTTP, 
+Crates dealing with higher-level network protocols such as FTP, HTTP,
 or SSH, or lower-level network protocols such as TCP or UDP.
 """
 
@@ -465,15 +465,15 @@ Parsers implemented for particular formats or languages.
 [parsing]
 name = "Parsing tools"
 description = """
-Crates to help create parsers of binary and text 
-formats. Format-specific parsers belong in other, more specific 
+Crates to help create parsers of binary and text
+formats. Format-specific parsers belong in other, more specific
 categories.
 """
 
 [rendering]
 name = "Rendering"
 description = """
-Real-time or offline rendering of 2D or 3D graphics, 
+Real-time or offline rendering of 2D or 3D graphics,
 usually with the help of a graphics card.
 """
 
@@ -486,31 +486,88 @@ High-level solutions for rendering on the screen.
 [rendering.categories.graphics-api]
 name = "Graphics APIs"
 description = """
-Crates that provide direct access to the hardware's or the operating 
+Crates that provide direct access to the hardware's or the operating
 system's rendering capabilities.
 """
 
 [rendering.categories.data-formats]
 name = "Data formats"
 description = """
-Loading and parsing of data formats related to 2D or 3D rendering, like 
+Loading and parsing of data formats related to 2D or 3D rendering, like
 3D models or animation sheets.
 """
 
 [rust-patterns]
 name = "Rust patterns"
 description = """
-Shared solutions for particular situations specific to programming in 
+Shared solutions for particular situations specific to programming in
 Rust.
 """
 
 [science]
 name = "Science"
 description = """
-Crates related to solving problems involving physics, chemistry, 
+Crates related to solving problems involving physics, chemistry,
 biology, machine learning, geoscience, and other scientific fields.
 """
 
+[science.categories.computational-chemistry]
+name = "Computational Chemistry"
+description = """
+Crates for computational methods in chemistry, including
+electronic-structure calculations, molecular simulation, and
+cheminformatics.
+"""
+
+[science.categories.computational-chemistry.categories.electronic-structure]
+name = "Electronic Structure"
+description = """
+Crates for quantum chemistry and electronic-structure methods such as
+DFT, ab initio, and correlated techniques.
+"""
+
+[science.categories.computational-chemistry.categories.molecular-simulation]
+name = "Molecular Simulation"
+description = """
+Crates for molecular dynamics, Monte Carlo, force fields, and
+statistical mechanics simulations.
+"""
+
+[science.categories.computational-chemistry.categories.cheminformatics]
+name = "Cheminformatics"
+description = """
+Crates for molecular representations, descriptors, chemical graph
+algorithms, file format parsing, and QSAR tooling.
+"""
+
+[science.categories.computational-biology]
+name = "Computational Biology"
+description = """
+Crates for computational modeling and simulation of biological systems,
+including structural modeling and systems-level modeling.
+"""
+
+[science.categories.computational-biology.categories.structural-modeling]
+name = "Structural Modeling"
+description = """
+Crates for protein and biomolecular structure prediction, docking,
+model refinement, and physics-based biomolecular simulation.
+"""
+
+[science.categories.computational-biology.categories.systems-biology]
+name = "Systems Biology"
+description = """
+Crates for network modeling, pathway and metabolic modeling, and
+whole-system simulations.
+"""
+
+[science.categories.materials]
+name = "Materials Science"
+description = """
+Crates for the study, characterization, and simulation of condensed matter
+and materials, including crystallography and solid-state physics.
+"""
+
 [science.categories.geo]
 name = "Geospatial"
 description = """
@@ -569,7 +626,7 @@ simulate a networking protocol.
 [template-engine]
 name = "Template engine"
 description = """
-Crates designed to combine templates with data to produce result 
+Crates designed to combine templates with data to produce result
 documents, usually with an emphasis on processing text.
 """
 
@@ -582,14 +639,14 @@ Applications for editing text.
 [text-processing]
 name = "Text processing"
 description = """
-Crates to deal with the complexities of human language when expressed 
+Crates to deal with the complexities of human language when expressed
 in textual form.
 """
 
 [value-formatting]
 name = "Value formatting"
 description = """
-Crates to allow an application to format values for display to a user, 
+Crates to allow an application to format values for display to a user,
 potentially adapting the display to various languages and regions.
 """