asciichem 0.21.0 → 0.22.0

checksums.yaml

@@ -1,7 +1,7 @@
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data/CHANGELOG.md

@@ -3,6 +3,19 @@
 All notable changes to AsciiChem are documented here.
 This project follows [Semantic Versioning](https://semver.org/).
 
+## [0.22.0] - 2026-09-12
+
+### Added
+- CLI `--from asciichem|smiles|molfile` on `convert`, plus
+  `model-json`, `smiles`, `molfile`, and `structural-svg` output
+  targets (TODO.impl 60).
+
+### Changed
+- Conformance validation uses schemas vendored in `spec/schemas`
+  (json_schemer dev dependency); the asciichem-model rubygem
+  dependency is removed — the contract repository is no longer
+  distributed as a gem (TODO.impl 59).
+
 ## [0.21.0] - 2026-09-12
 
 ### Added
@@ -386,7 +399,8 @@ This project follows [Semantic Versioning](https://semver.org/).
   `version`.
 - Comprehensive RSpec suite with round-trip conformance.
 
-[Unreleased]: https://github.com/asciichem/asciichem-ruby/compare/v0.21.0...HEAD
+[Unreleased]: https://github.com/asciichem/asciichem-ruby/compare/v0.22.0...HEAD
+[0.22.0]: https://github.com/asciichem/asciichem-ruby/compare/v0.21.0...v0.22.0
 [0.21.0]: https://github.com/asciichem/asciichem-ruby/compare/v0.20.0...v0.21.0
 [0.20.0]: https://github.com/asciichem/asciichem-ruby/compare/v0.19.0...v0.20.0
 [0.18.1]: https://github.com/asciichem/asciichem-ruby/compare/v0.18.0...v0.18.1

data/Gemfile

@@ -5,6 +5,7 @@ source "https://rubygems.org"
 gemspec
 
 group :development do
+  gem "json_schemer", "~> 2.4"
   gem "benchmark", "~> 0.4"
   gem "benchmark-ips", "~> 2.14", require: false
   gem "rake", "~> 13.2"

data/asciichem.gemspec

@@ -41,5 +41,5 @@ Gem::Specification.new do |spec|
   spec.add_dependency "plurimath", "~> 0.8"
   spec.add_dependency "thor", "~> 1.3"
 
-  spec.add_development_dependency "asciichem-model", "~> 0.3.4"
+  spec.add_development_dependency "json_schemer", "~> 2.4"
 end

data/lib/asciichem/cli.rb

@@ -10,16 +10,22 @@ module AsciiChem
     # and command banners, matching the executable name.
     package_name "asciichem"
 
-    desc "convert -i INPUT -t FORMAT", "Convert AsciiChem INPUT to FORMAT (mathml|text|html|latex|svg|cml)"
-    method_option :input, aliases: "-i", type: :string, required: true,
-                           desc: "AsciiChem source text (or '-' for stdin)"
+    desc "convert -i INPUT -t FORMAT", "Convert INPUT to FORMAT (mathml|text|html|latex|svg|structural-svg|model-json|cml|smiles|molfile)"
+    method_option :input, aliases: "-i", type: :string,
+                           desc: "Source text (or '-' for stdin)"
     method_option :file, aliases: "-f", type: :string,
-                          desc: "Read AsciiChem source from a file"
+                          desc: "Read source from a file"
+    method_option :from, type: :string, default: "asciichem",
+                        desc: "Input grammar: asciichem|smiles|molfile"
     method_option :format, aliases: "-t", type: :string, default: "mathml",
                             desc: "Output format"
     def convert
+      unless options["input"] || options["file"]
+        raise AsciiChem::ParseError, "provide -i INPUT or -f FILE"
+      end
+
       source = read_source
-      formula = AsciiChem.parse(source)
+      formula = ingest(source, options[:from])
       puts render(formula, options[:format])
     rescue AsciiChem::ParseError => e
       warn "Parse error: #{e.message}"
@@ -89,8 +95,31 @@ module AsciiChem
       options[:input]
     end
 
+    # One ingestion point per input grammar (TODO.v2 09): every
+    # grammar funnels into the same semantic model, so every output
+    # format works regardless of the input language.
+    def ingest(source, from)
+      case from.to_s
+      when "asciichem" then AsciiChem.parse(source)
+      when "smiles" then AsciiChem.parse_smiles(source)
+      when "molfile" then molfile_formula(source)
+      else
+        raise AsciiChem::ParseError, "unknown --from grammar: #{from}"
+      end
+    end
+
+    # parse_molfile returns a single Molecule; wrap it so every
+    # formatter's Formula contract holds.
+    def molfile_formula(source)
+      text = File.file?(source) ? File.read(source) : source
+      AsciiChem::Model::Formula.new(nodes: [AsciiChem.parse_molfile(text)])
+    end
+
     def render(formula, format)
       return formula.to_cml if format.to_sym == :cml
+      return formula.to_model_json if format.to_sym == :"model-json"
+      return formula.to_smiles if format.to_sym == :smiles
+      return formula.nodes.first.to_molfile if format.to_sym == :molfile
 
       AsciiChem::Formatter.render(format.to_sym, formula)
     end

data/lib/asciichem/version.rb

@@ -1,5 +1,5 @@
 # frozen_string_literal: true
 
 module AsciiChem
-  VERSION = "0.21.0"
+  VERSION = "0.22.0"
 end

data/scripts/update-model-schemas.sh

@@ -0,0 +1,26 @@
+#!/usr/bin/env bash
+# Re-vendor the asciichem-model v1 JSON Schemas (YAML) and examples.
+# Usage: scripts/update-model-schemas.sh [model-tag] (default: main).
+set -euo pipefail
+
+tag="${1:-main}"
+work="$(mktemp -d)"
+trap 'rm -rf "$work"' EXIT
+
+git clone --depth 1 --branch "$tag" https://github.com/asciichem/asciichem-model.git "$work/model"
+
+python3 - "$work/model" <<'PY'
+import os, shutil, sys
+src = os.path.join(sys.argv[1], "schemas", "v1")
+dst = "spec/schemas"
+if os.path.exists(dst):
+    shutil.rmtree(dst)
+os.makedirs(dst)
+for name in os.listdir(src):
+    if name.endswith(".yaml"):
+        shutil.copy(os.path.join(src, name), os.path.join(dst, name))
+shutil.copytree(os.path.join(src, "examples"), os.path.join(dst, "examples"))
+print("vendored", len([f for f in os.listdir(dst) if f.endswith('.yaml')]), "schemas")
+PY
+
+echo "spec/schemas updated from asciichem-model $tag"

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: asciichem
 version: !ruby/object:Gem::Version
-  version: 0.21.0
+  version: 0.22.0
 platform: ruby
 authors:
 - Ribose Inc.
@@ -114,19 +114,19 @@ dependencies:
       - !ruby/object:Gem::Version
         version: '1.3'
 - !ruby/object:Gem::Dependency
-  name: asciichem-model
+  name: json_schemer
   requirement: !ruby/object:Gem::Requirement
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: 0.3.4
+        version: '2.4'
   type: :development
   prerelease: false
   version_requirements: !ruby/object:Gem::Requirement
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: 0.3.4
+        version: '2.4'
 description: AsciiChem is an ASCII syntax for representing chemical formulae, reactions,
   electron configurations, bonds, crystals, spectra, calculations, Z-matrices, and
   reaction mechanisms. It parses to a semantic model and renders to MathML, HTML,
@@ -245,6 +245,7 @@ files:
 - lib/asciichem/wire/identity.rb
 - lib/asciichem/wire_adapter.rb
 - lib/asciichem/xml_builder.rb
+- scripts/update-model-schemas.sh
 homepage: https://www.asciichem.org
 licenses:
 - BSD-2-Clause