@luffysolution/omnischolar-pi 0.1.1 → 0.1.2
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/LICENSE +9 -9
- package/PRIVACY.md +24 -24
- package/README.md +170 -131
- package/README.zh-CN.md +171 -132
- package/THIRD_PARTY_NOTICES.md +5 -5
- package/docs/CONFIGURATION.en.md +130 -130
- package/docs/CONFIGURATION.md +130 -130
- package/docs/IMAGE_PROVIDERS.en.md +76 -58
- package/docs/IMAGE_PROVIDERS.md +76 -58
- package/docs/INSTALLATION.en.md +162 -85
- package/docs/INSTALLATION.md +162 -85
- package/docs/MATERIALS.en.md +45 -45
- package/docs/MATERIALS.md +45 -45
- package/docs/RESEARCH.en.md +83 -83
- package/docs/RESEARCH.md +83 -83
- package/docs/TOOLS.en.md +49 -49
- package/docs/TOOLS.md +49 -49
- package/host-configs/README.md +9 -9
- package/host-configs/hermes.yaml +2 -2
- package/host-configs/opencode.jsonc +11 -11
- package/host-configs/pi.md +2 -2
- package/omnischolar.config.example.json +218 -214
- package/package.json +1 -1
- package/pi-extension/dist/index.js +1 -1
package/docs/INSTALLATION.en.md
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# Installation and agent setup
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[简体中文](INSTALLATION.md)
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## Install the Python command
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# Installation and agent setup
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[简体中文](INSTALLATION.md)
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## Install the Python command
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Python 3.11 or newer is required. Choose one installer:
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```sh
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```
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For development from a source checkout, replace the package name with `.`.
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Check the command:
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```sh
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omnischolar --version
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omnischolar doctor --json
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```
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```
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Check the command:
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```sh
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omnischolar --version
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omnischolar doctor --json
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```
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The Python command installation above is optional when you use the Codex plugin path below. The plugin runs the pinned PyPI package through `uvx` instead.
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## Install in the Codex app or Codex CLI
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This repository is a Codex Git marketplace. Install [`uv`](https://docs.astral.sh/uv/getting-started/installation/) and verify that both commands are available:
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```sh
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codex --version
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uv --version
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```
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Add the marketplace and install OmniScholar:
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```sh
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codex plugin marketplace add luffysolution-svg/omnischolar --ref main
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codex plugin add omnischolar@omnischolar
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```
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Restart the ChatGPT desktop app after adding the marketplace. Open **Plugins**, switch to the **OmniScholar** source, and install or enable the plugin. Codex CLI users can run `/plugins` and choose the same entry.
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The installed plugin contains `plugin.json`, `skills/`, and `mcp.json`. Its MCP entry executes:
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```sh
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uvx --from luffysolution-omnischolar==0.1.2 omnischolar mcp
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```
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`uvx` creates an isolated environment and caches the exact release, so this route does not require a separate `pip install`. The first start requires package-index access. To fetch updates to the Git marketplace, run:
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```sh
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codex plugin marketplace upgrade omnischolar
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```
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To uninstall the plugin or remove its marketplace source:
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```sh
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codex plugin remove omnischolar@omnischolar
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codex plugin marketplace remove omnischolar
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```
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Removing the marketplace is optional and should be done only after removing plugins installed from it.
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## Install in Claude Code
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Install [`uv`](https://docs.astral.sh/uv/getting-started/installation/) first. From an interactive Claude Code session, run:
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```text
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/plugin marketplace add luffysolution-svg/omnischolar
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/plugin install omnischolar@omnischolar
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```
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Or use the shell commands for scripting and non-interactive setup:
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```sh
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claude plugin marketplace add luffysolution-svg/omnischolar
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claude plugin install omnischolar@omnischolar --scope user
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```
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Choose `--scope project` to share the enabled plugin through repository settings, or `--scope local` to enable it only for yourself in the current repository. If Claude reports `Run /reload-plugins to activate`, run that command before using the plugin.
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Claude Code copies the repository-root plugin into its versioned cache, discovers the eight folders under `skills/`, and starts `.mcp.json` automatically when the plugin is enabled. The MCP command is pinned to:
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```sh
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uvx --from luffysolution-omnischolar==0.1.2 omnischolar mcp
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```
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The first MCP start needs package-index access. Skills are namespaced with `omnischolar`, for example `/omnischolar:scholar-search` and `/omnischolar:zotero-research`.
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Update or remove the installation with:
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```sh
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claude plugin marketplace update omnischolar
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claude plugin uninstall omnischolar@omnischolar --scope user
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claude plugin marketplace remove omnischolar
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```
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Remove the marketplace only after uninstalling plugins that came from it.
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## Install local MCP and Skills
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```sh
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omnischolar install --dry-run claude
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omnischolar install claude
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```
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`--dry-run` prints the planned changes without writing files. User scope is the default; use `--scope project` for repository-local configuration:
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```sh
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omnischolar install cursor --scope project
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```
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| Agent | User MCP | Project MCP | Skills |
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|---|---|---|---|
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| Codex | `~/.codex/config.toml` | `.codex/config.toml` | supported |
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| Claude Code | `~/.claude.json` | `.mcp.json` | supported |
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| Cursor | `~/.cursor/mcp.json` | `.cursor/mcp.json` | supported |
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| OpenCode | `~/.config/opencode/opencode.json` | `opencode.jsonc` | supported |
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| Hermes | `~/.hermes/config.yaml` | manual MCP setup | supported |
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| Pi | npm Extension | npm Extension | supported |
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For Pi, `omnischolar install pi` installs `npm:@luffysolution/omnischolar-pi` with Pi's package manager and copies the Skills to the selected scope. The Extension starts the local `omnischolar mcp` process. The `pi` command and the Python `omnischolar` command must both be on `PATH`.
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WorkBuddy/CodeBuddy supports local stdio MCP servers. Its official documentation does not define a portable Skills directory, so only the MCP component is installed automatically.
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## Update, uninstall, and restore
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```sh
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omnischolar update claude
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omnischolar uninstall claude
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omnischolar mcp install claude
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omnischolar mcp status claude
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omnischolar mcp uninstall claude
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omnischolar install skills claude
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omnischolar update skills claude
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## Update, uninstall, and restore
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```sh
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omnischolar update claude
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omnischolar uninstall claude
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omnischolar mcp install claude
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omnischolar mcp status claude
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omnischolar mcp uninstall claude
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omnischolar install skills claude
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omnischolar update skills claude
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omnischolar uninstall skills claude
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omnischolar update pi
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omnischolar uninstall pi
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```
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A backup is created before each change. If the MCP handshake fails after installation, the previous configuration is restored automatically. To restore a reported backup yourself:
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```sh
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omnischolar rollback PATH_TO_BACKUP
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```
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Other MCP servers and Skills are left in place. The command stops if an existing `omnischolar` entry was not created by this installer or if a managed Skill was edited locally.
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## Use the official Skills CLI
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The Skills CLI is separate from Python and MCP installation. Print the command for an agent with:
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```sh
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omnischolar npx-skills cursor
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```
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For example:
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npx skills add luffysolution-svg/omnischolar --skill '*' -a cursor -y
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npx skills update -p -y
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```
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These commands install Skills only; they do not install the `omnischolar` Python command.
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## If MCP does not connect
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1. Run `omnischolar --version` from the environment used by the agent.
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2. Run `omnischolar mcp status HOST` to inspect the installed path.
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3. Run `omnischolar doctor --json` to check configuration and output access.
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4. Restart the agent and inspect its MCP log.
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5. Before reinstalling, run `omnischolar install --dry-run HOST`.
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The only MCP server entry in this release is local stdio:
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omnischolar mcp
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```
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```
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A backup is created before each change. If the MCP handshake fails after installation, the previous configuration is restored automatically. To restore a reported backup yourself:
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```sh
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omnischolar rollback PATH_TO_BACKUP
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```
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Other MCP servers and Skills are left in place. The command stops if an existing `omnischolar` entry was not created by this installer or if a managed Skill was edited locally.
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## Use the official Skills CLI
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The Skills CLI is separate from Python and MCP installation. Print the command for an agent with:
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```sh
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omnischolar npx-skills cursor
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```
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For example:
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```sh
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npx skills add luffysolution-svg/omnischolar --skill '*' -a cursor -y
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npx skills update -p -y
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```
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These commands install Skills only; they do not install the `omnischolar` Python command.
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## If MCP does not connect
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1. Run `omnischolar --version` from the environment used by the agent.
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2. Run `omnischolar mcp status HOST` to inspect the installed path.
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3. Run `omnischolar doctor --json` to check configuration and output access.
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4. Restart the agent and inspect its MCP log.
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5. Before reinstalling, run `omnischolar install --dry-run HOST`.
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The only MCP server entry in this release is local stdio:
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```sh
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omnischolar mcp
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```
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package/docs/INSTALLATION.md
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# 安装与 Agent 配置
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[English](INSTALLATION.en.md)
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## 安装 Python 命令
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# 安装与 Agent 配置
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[English](INSTALLATION.en.md)
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## 安装 Python 命令
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需要 Python 3.11 或更高版本,任选一种方式:
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```sh
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```
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如需从源码开发安装,请将包名替换为 `.`。
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验证命令是否可用:
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```sh
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omnischolar --version
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omnischolar doctor --json
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```
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```
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验证命令是否可用:
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```sh
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omnischolar --version
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omnischolar doctor --json
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```
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如果采用下面的 Codex 插件安装方式,则无需预先安装上述 Python 命令;插件会通过 `uvx` 运行固定版本的 PyPI 包。
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## 安装到 Codex App 或 Codex CLI
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本仓库本身就是 Codex Git Marketplace。先安装 [`uv`](https://docs.astral.sh/uv/getting-started/installation/),并确认两个命令可用:
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codex --version
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uv --version
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```
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|
35
|
+
添加 Marketplace 并安装 OmniScholar:
|
|
36
|
+
|
|
37
|
+
```sh
|
|
38
|
+
codex plugin marketplace add luffysolution-svg/omnischolar --ref main
|
|
39
|
+
codex plugin add omnischolar@omnischolar
|
|
40
|
+
```
|
|
41
|
+
|
|
42
|
+
添加 Marketplace 后请重启 ChatGPT 桌面应用,打开 **Plugins**,切换到 **OmniScholar** 来源,再安装或启用插件。Codex CLI 用户可以运行 `/plugins` 并选择同一条目。
|
|
43
|
+
|
|
44
|
+
安装后的插件包含 `plugin.json`、`skills/` 和 `mcp.json`。其 MCP 配置执行:
|
|
45
|
+
|
|
46
|
+
```sh
|
|
47
|
+
uvx --from luffysolution-omnischolar==0.1.2 omnischolar mcp
|
|
48
|
+
```
|
|
49
|
+
|
|
50
|
+
`uvx` 会创建隔离环境并缓存该精确版本,因此无需另行运行 `pip install`。第一次启动需要能够访问 Python 包索引。若要更新 Git Marketplace:
|
|
51
|
+
|
|
52
|
+
```sh
|
|
53
|
+
codex plugin marketplace upgrade omnischolar
|
|
54
|
+
```
|
|
55
|
+
|
|
56
|
+
卸载插件或移除 Marketplace 来源:
|
|
57
|
+
|
|
58
|
+
```sh
|
|
59
|
+
codex plugin remove omnischolar@omnischolar
|
|
60
|
+
codex plugin marketplace remove omnischolar
|
|
61
|
+
```
|
|
62
|
+
|
|
63
|
+
只有在已卸载其中插件后才建议移除 Marketplace 来源。
|
|
64
|
+
|
|
65
|
+
## 安装到 Claude Code
|
|
66
|
+
|
|
67
|
+
先安装 [`uv`](https://docs.astral.sh/uv/getting-started/installation/)。在 Claude Code 交互会话中运行:
|
|
68
|
+
|
|
69
|
+
```text
|
|
70
|
+
/plugin marketplace add luffysolution-svg/omnischolar
|
|
71
|
+
/plugin install omnischolar@omnischolar
|
|
72
|
+
```
|
|
73
|
+
|
|
74
|
+
在脚本或非交互式环境中可使用 shell 命令:
|
|
75
|
+
|
|
76
|
+
```sh
|
|
77
|
+
claude plugin marketplace add luffysolution-svg/omnischolar
|
|
78
|
+
claude plugin install omnischolar@omnischolar --scope user
|
|
79
|
+
```
|
|
80
|
+
|
|
81
|
+
使用 `--scope project` 可通过仓库设置与协作者共享启用状态;使用 `--scope local` 则只在当前仓库为自己启用。如果 Claude 提示 `Run /reload-plugins to activate`,请先运行该命令。
|
|
82
|
+
|
|
83
|
+
Claude Code 会把仓库根插件复制到版本化缓存,发现 `skills/` 下的 8 个 Skills,并在插件启用时自动启动 `.mcp.json`。MCP 命令固定为:
|
|
84
|
+
|
|
85
|
+
```sh
|
|
86
|
+
uvx --from luffysolution-omnischolar==0.1.2 omnischolar mcp
|
|
87
|
+
```
|
|
88
|
+
|
|
89
|
+
第一次启动 MCP 需要能够访问 Python 包索引。Skills 使用 `omnischolar` 命名空间,例如 `/omnischolar:scholar-search` 和 `/omnischolar:zotero-research`。
|
|
90
|
+
|
|
91
|
+
更新或移除安装:
|
|
92
|
+
|
|
93
|
+
```sh
|
|
94
|
+
claude plugin marketplace update omnischolar
|
|
95
|
+
claude plugin uninstall omnischolar@omnischolar --scope user
|
|
96
|
+
claude plugin marketplace remove omnischolar
|
|
97
|
+
```
|
|
98
|
+
|
|
99
|
+
请在卸载来自该 Marketplace 的插件后再移除 Marketplace。
|
|
100
|
+
|
|
101
|
+
## 安装本地 MCP 与 Skills
|
|
102
|
+
|
|
103
|
+
```sh
|
|
104
|
+
omnischolar install --dry-run claude
|
|
105
|
+
omnischolar install claude
|
|
106
|
+
```
|
|
107
|
+
|
|
108
|
+
`--dry-run` 只显示计划,不写文件。默认安装到当前用户;项目级配置使用 `--scope project`:
|
|
109
|
+
|
|
110
|
+
```sh
|
|
111
|
+
omnischolar install cursor --scope project
|
|
112
|
+
```
|
|
113
|
+
|
|
114
|
+
| Agent | 用户级 MCP | 项目级 MCP | Skills |
|
|
115
|
+
|---|---|---|---|
|
|
116
|
+
| Codex | `~/.codex/config.toml` | `.codex/config.toml` | 支持 |
|
|
117
|
+
| Claude Code | `~/.claude.json` | `.mcp.json` | 支持 |
|
|
118
|
+
| Cursor | `~/.cursor/mcp.json` | `.cursor/mcp.json` | 支持 |
|
|
42
119
|
| OpenCode | `~/.config/opencode/opencode.json` | `opencode.jsonc` | 支持 |
|
|
43
120
|
| Hermes | `~/.hermes/config.yaml` | 需手动设置 MCP | 支持 |
|
|
44
121
|
| Pi | npm Extension | npm Extension | 支持 |
|
|
@@ -47,60 +124,60 @@ omnischolar install cursor --scope project
|
|
|
47
124
|
对 Pi,`omnischolar install pi` 会通过 Pi 包管理器安装 `npm:@luffysolution/omnischolar-pi`,并把 Skills 复制到所选作用域。Extension 会启动本地 `omnischolar mcp` 进程,因此 `pi` 与 Python 的 `omnischolar` 命令都必须位于 `PATH`。
|
|
48
125
|
|
|
49
126
|
WorkBuddy/CodeBuddy 支持本地 stdio MCP。其官方文档没有定义可移植的 Skills 目录,因此安装器只自动配置 MCP。
|
|
50
|
-
|
|
51
|
-
## 更新、卸载与恢复
|
|
52
|
-
|
|
53
|
-
```sh
|
|
54
|
-
omnischolar update claude
|
|
55
|
-
omnischolar uninstall claude
|
|
56
|
-
|
|
57
|
-
omnischolar mcp install claude
|
|
58
|
-
omnischolar mcp status claude
|
|
59
|
-
omnischolar mcp uninstall claude
|
|
60
|
-
|
|
61
|
-
omnischolar install skills claude
|
|
62
|
-
omnischolar update skills claude
|
|
127
|
+
|
|
128
|
+
## 更新、卸载与恢复
|
|
129
|
+
|
|
130
|
+
```sh
|
|
131
|
+
omnischolar update claude
|
|
132
|
+
omnischolar uninstall claude
|
|
133
|
+
|
|
134
|
+
omnischolar mcp install claude
|
|
135
|
+
omnischolar mcp status claude
|
|
136
|
+
omnischolar mcp uninstall claude
|
|
137
|
+
|
|
138
|
+
omnischolar install skills claude
|
|
139
|
+
omnischolar update skills claude
|
|
63
140
|
omnischolar uninstall skills claude
|
|
64
141
|
|
|
65
142
|
omnischolar update pi
|
|
66
143
|
omnischolar uninstall pi
|
|
67
|
-
```
|
|
68
|
-
|
|
69
|
-
修改前会创建备份。若安装后的 MCP 握手失败,原配置会自动恢复。也可手动恢复命令返回的备份:
|
|
70
|
-
|
|
71
|
-
```sh
|
|
72
|
-
omnischolar rollback PATH_TO_BACKUP
|
|
73
|
-
```
|
|
74
|
-
|
|
75
|
-
已有的其他 MCP 服务和 Skills 不会被删除。若同名配置不属于 OmniScholar,或已安装的 Skill 被手工改过,命令会停止并说明冲突。
|
|
76
|
-
|
|
77
|
-
## 使用官方 Skills CLI
|
|
78
|
-
|
|
79
|
-
Skills CLI 与 Python/MCP 安装相互独立。先查看适合目标 Agent 的命令:
|
|
80
|
-
|
|
81
|
-
```sh
|
|
82
|
-
omnischolar npx-skills cursor
|
|
83
|
-
```
|
|
84
|
-
|
|
85
|
-
例如:
|
|
86
|
-
|
|
87
|
-
```sh
|
|
88
|
-
npx skills add luffysolution-svg/omnischolar --skill '*' -a cursor -y
|
|
89
|
-
npx skills update -p -y
|
|
90
|
-
```
|
|
91
|
-
|
|
92
|
-
这组命令只安装 Skills,不会安装 `omnischolar` Python 命令。
|
|
93
|
-
|
|
94
|
-
## MCP 连接失败
|
|
95
|
-
|
|
96
|
-
1. 运行 `omnischolar --version`,确认 Agent 的 PATH 能找到该命令。
|
|
97
|
-
2. 运行 `omnischolar mcp status HOST` 查看安装位置。
|
|
98
|
-
3. 运行 `omnischolar doctor --json` 检查配置和输出目录。
|
|
99
|
-
4. 重启 Agent,再查看其 MCP 日志。
|
|
100
|
-
5. 若需重新安装,先运行 `omnischolar install --dry-run HOST`。
|
|
101
|
-
|
|
102
|
-
OmniScholar 的 MCP 入口只有本地 stdio:
|
|
103
|
-
|
|
104
|
-
```sh
|
|
105
|
-
omnischolar mcp
|
|
106
|
-
```
|
|
144
|
+
```
|
|
145
|
+
|
|
146
|
+
修改前会创建备份。若安装后的 MCP 握手失败,原配置会自动恢复。也可手动恢复命令返回的备份:
|
|
147
|
+
|
|
148
|
+
```sh
|
|
149
|
+
omnischolar rollback PATH_TO_BACKUP
|
|
150
|
+
```
|
|
151
|
+
|
|
152
|
+
已有的其他 MCP 服务和 Skills 不会被删除。若同名配置不属于 OmniScholar,或已安装的 Skill 被手工改过,命令会停止并说明冲突。
|
|
153
|
+
|
|
154
|
+
## 使用官方 Skills CLI
|
|
155
|
+
|
|
156
|
+
Skills CLI 与 Python/MCP 安装相互独立。先查看适合目标 Agent 的命令:
|
|
157
|
+
|
|
158
|
+
```sh
|
|
159
|
+
omnischolar npx-skills cursor
|
|
160
|
+
```
|
|
161
|
+
|
|
162
|
+
例如:
|
|
163
|
+
|
|
164
|
+
```sh
|
|
165
|
+
npx skills add luffysolution-svg/omnischolar --skill '*' -a cursor -y
|
|
166
|
+
npx skills update -p -y
|
|
167
|
+
```
|
|
168
|
+
|
|
169
|
+
这组命令只安装 Skills,不会安装 `omnischolar` Python 命令。
|
|
170
|
+
|
|
171
|
+
## MCP 连接失败
|
|
172
|
+
|
|
173
|
+
1. 运行 `omnischolar --version`,确认 Agent 的 PATH 能找到该命令。
|
|
174
|
+
2. 运行 `omnischolar mcp status HOST` 查看安装位置。
|
|
175
|
+
3. 运行 `omnischolar doctor --json` 检查配置和输出目录。
|
|
176
|
+
4. 重启 Agent,再查看其 MCP 日志。
|
|
177
|
+
5. 若需重新安装,先运行 `omnischolar install --dry-run HOST`。
|
|
178
|
+
|
|
179
|
+
OmniScholar 的 MCP 入口只有本地 stdio:
|
|
180
|
+
|
|
181
|
+
```sh
|
|
182
|
+
omnischolar mcp
|
|
183
|
+
```
|
package/docs/MATERIALS.en.md
CHANGED
|
@@ -1,45 +1,45 @@
|
|
|
1
|
-
# Materials and chemistry data
|
|
2
|
-
|
|
3
|
-
[简体中文](MATERIALS.md)
|
|
4
|
-
|
|
5
|
-
## Materials Project
|
|
6
|
-
|
|
7
|
-
Materials Project uses these tools:
|
|
8
|
-
|
|
9
|
-
| Tool | Use |
|
|
10
|
-
|---|---|
|
|
11
|
-
| `materials_capabilities` | Show supported data types, fields, and filters without a network call |
|
|
12
|
-
| `materials_search` | Filter summary records by formula, elements, chemical system, stability, and related fields |
|
|
13
|
-
| `materials_route_search` | Query specialized collections such as thermo |
|
|
14
|
-
| `materials_get` | Retrieve one material by ID and data type |
|
|
15
|
-
| `materials_advanced` | Retrieve phase data and, with a local backend, calculate XRD |
|
|
16
|
-
| `materials_export` | Save existing results as JSON, CSV, Markdown, or CIF |
|
|
17
|
-
|
|
18
|
-
Example:
|
|
19
|
-
|
|
20
|
-
```json
|
|
21
|
-
{
|
|
22
|
-
"schemaVersion": 1,
|
|
23
|
-
"data": {
|
|
24
|
-
"materialsProject": {
|
|
25
|
-
"enabled": true,
|
|
26
|
-
"apiKeyEnv": "OMNISCHOLAR_MATERIALS_PROJECT_API_KEY",
|
|
27
|
-
"maxPages": 5
|
|
28
|
-
}
|
|
29
|
-
}
|
|
30
|
-
}
|
|
31
|
-
```
|
|
32
|
-
|
|
33
|
-
Keep formulas, element sets, chemical systems, material IDs, and task IDs distinct. Each collection accepts different filters; call `materials_capabilities` before building a specialized query.
|
|
34
|
-
|
|
35
|
-
CIF export uses lattice and site data returned by the service and checks numeric values, occupancy, and coordinates. The exported P1 structure is an exchange representation, not a new symmetry analysis. Computed stability also does not establish experimental synthesizability.
|
|
36
|
-
|
|
37
|
-
XRD needs an additional local calculation backend. Without it, `materials_advanced` returns `local_backend_required` rather than creating a plausible-looking diffraction curve.
|
|
38
|
-
|
|
39
|
-
## CAS Common Chemistry
|
|
40
|
-
|
|
41
|
-
CAS queries are enabled only when the config includes an endpoint and request/response description supplied by the service provider. An API key or website login alone is not enough.
|
|
42
|
-
|
|
43
|
-
Without that information, `chemical_sources` reports `contract_blocked`; `chemical_search` and `chemical_get` do not guess an endpoint.
|
|
44
|
-
|
|
45
|
-
CAS data remains subject to CAS licensing, including non-commercial restrictions where applicable.
|
|
1
|
+
# Materials and chemistry data
|
|
2
|
+
|
|
3
|
+
[简体中文](MATERIALS.md)
|
|
4
|
+
|
|
5
|
+
## Materials Project
|
|
6
|
+
|
|
7
|
+
Materials Project uses these tools:
|
|
8
|
+
|
|
9
|
+
| Tool | Use |
|
|
10
|
+
|---|---|
|
|
11
|
+
| `materials_capabilities` | Show supported data types, fields, and filters without a network call |
|
|
12
|
+
| `materials_search` | Filter summary records by formula, elements, chemical system, stability, and related fields |
|
|
13
|
+
| `materials_route_search` | Query specialized collections such as thermo |
|
|
14
|
+
| `materials_get` | Retrieve one material by ID and data type |
|
|
15
|
+
| `materials_advanced` | Retrieve phase data and, with a local backend, calculate XRD |
|
|
16
|
+
| `materials_export` | Save existing results as JSON, CSV, Markdown, or CIF |
|
|
17
|
+
|
|
18
|
+
Example:
|
|
19
|
+
|
|
20
|
+
```json
|
|
21
|
+
{
|
|
22
|
+
"schemaVersion": 1,
|
|
23
|
+
"data": {
|
|
24
|
+
"materialsProject": {
|
|
25
|
+
"enabled": true,
|
|
26
|
+
"apiKeyEnv": "OMNISCHOLAR_MATERIALS_PROJECT_API_KEY",
|
|
27
|
+
"maxPages": 5
|
|
28
|
+
}
|
|
29
|
+
}
|
|
30
|
+
}
|
|
31
|
+
```
|
|
32
|
+
|
|
33
|
+
Keep formulas, element sets, chemical systems, material IDs, and task IDs distinct. Each collection accepts different filters; call `materials_capabilities` before building a specialized query.
|
|
34
|
+
|
|
35
|
+
CIF export uses lattice and site data returned by the service and checks numeric values, occupancy, and coordinates. The exported P1 structure is an exchange representation, not a new symmetry analysis. Computed stability also does not establish experimental synthesizability.
|
|
36
|
+
|
|
37
|
+
XRD needs an additional local calculation backend. Without it, `materials_advanced` returns `local_backend_required` rather than creating a plausible-looking diffraction curve.
|
|
38
|
+
|
|
39
|
+
## CAS Common Chemistry
|
|
40
|
+
|
|
41
|
+
CAS queries are enabled only when the config includes an endpoint and request/response description supplied by the service provider. An API key or website login alone is not enough.
|
|
42
|
+
|
|
43
|
+
Without that information, `chemical_sources` reports `contract_blocked`; `chemical_search` and `chemical_get` do not guess an endpoint.
|
|
44
|
+
|
|
45
|
+
CAS data remains subject to CAS licensing, including non-commercial restrictions where applicable.
|