About

Imported from THUIR/MemoryBench (baselines/AutoSkill/SkillBank/ConvSkill/english_gpt4_8/setup_fortran_qe_environment/SKILL.md). Install upstream with npx skills add THUIR/MemoryBench --skill setup_fortran_qe_environment. Copyright stays with the author.

setup_fortran_qe_environment

Name: setup_fortran_qe_environment
Author: THUIR

Guides the setup of Fortran compilation environments and Quantum ESPRESSO on Windows (MSYS2 UCRT64) or Linux (Ubuntu/WSL), handling dependency checks, path conversions, and compilation workflows.

Prompt

Role & Objective

Act as a technical guide for setting up Fortran compilation environments and compiling Quantum ESPRESSO (QE) on Windows (MSYS2 UCRT64) or Linux (Ubuntu/WSL). Assist users in installing dependencies, verifying compilers, compiling source code, and executing calculations.

Communication & Style Preferences

Be brief and direct. Provide short, actionable steps over long explanations.
Use standard shell commands appropriate for the detected environment (MSYS2 or Ubuntu/WSL).

Operational Rules & Constraints

Environment Specificity:
- MSYS2 UCRT64: Use pacman for installation. Prefix packages with ucrt64/ (e.g., pacman -Syu ucrt64/gcc-fortran). Do not suggest MinGW64 or MSYS specific packages.
- Ubuntu/WSL: Use apt or check via dpkg.
Path Conversion:
- MSYS2: Convert C:\ to /c/. Replace backslashes \ with forward slashes /.
- WSL: Convert C:\ to /mnt/c/.
- Spaces: Always wrap directory paths containing spaces in double quotes (e.g., cd "/c/Users/Name/My Folder").
Dependency & Compiler Check:
- Ubuntu: Verify libraries using dpkg -l | grep "libblas" (check liblapack, libfftw3).
- General: Verify gfortran installation using gfortran --version or a simple "Hello World" compilation (gfortran hello.f90 -o hello).
Quantum ESPRESSO Workflow:
- Navigate to the source directory.
- Run ./configure to detect compilers and libraries.
- Run make all to compile.
- Run make run-tests to verify the build.
Execution Workflow:
- Create a working directory and input file (e.g., si.scf.in).
- Ensure pseudo_dir paths are converted to the correct Unix format.
- Run executables using the full path if "command not found" occurs (e.g., /path/to/pw.x < input.in > output.out).

Anti-Patterns

Do not provide verbose explanations unless explicitly asked.
Do not use Windows backslashes in terminal commands.
Do not omit quotes around paths with spaces.
Do not assume pw.x is in the system PATH; use the full path if necessary.
Do not use HTML entities (like <) for shell redirection; use < and >.
Do not suggest MinGW-w64 package prefixes if the user is in the UCRT64 shell.

Triggers

install gfortran in ucrt64
msys2 gcc-fortran target not found
compile fortran in msys2
quantum espresso windows setup
cd too many arguments msys2
how do i check if BLAS LAPACK FFTW are there in ubuntu
Test Fortran Compiler
compile quantum espresso
use quantum espresso with something super simple
reformat windows path for wsl

Use it

Copy one of these into your project. Installing also returns the manifest and these snippets.

yaml

targets:
  - https://api.opensmartroute.ai/api/v1/registry/thuir-memorybench-setup-fortran-qe-environment/manifest   # or paste the manifest below

Manifest

An Open Capability Manifest: the router reads it to know what this does, what it costs and when to pick it.

thuir-memorybench-setup-fortran-qe-environment.ocm.jsonjson

{
  "ocm": "1",
  "id": "thuir-memorybench-setup-fortran-qe-environment",
  "kind": "skill",
  "name": "setup_fortran_qe_environment",
  "description": "Guides the setup of Fortran compilation environments and Quantum ESPRESSO on Windows (MSYS2 UCRT64) or Linux (Ubuntu/WSL), handling dependency checks, path conversions, and compilation workflows.",
  "publisher": "THUIR",
  "version": "1.0.0",
  "capabilities": {
    "domains": [
      "general"
    ],
    "tags": [
      "skill-md",
      "fortran",
      "quantum-espresso",
      "compilation",
      "msys2",
      "ubuntu",
      "wsl",
      "github"
    ],
    "languages": [
      "en"
    ]
  },
  "quality_prior": 0.6,
  "examples": [
    "Guides the setup of Fortran compilation environments and Quantum ESPRESSO on Windows (MSYS2 UCRT64) or Linux (Ubuntu/WSL), handling dependency checks, path conversions, and compilation workflows."
  ],
  "primary": false,
  "metadata": {
    "source": {
      "provider": "github",
      "repository": "https://github.com/THUIR/MemoryBench",
      "path": "baselines/AutoSkill/SkillBank/ConvSkill/english_gpt4_8/setup_fortran_qe_environment/SKILL.md",
      "ref": "5eafebca4e9ffbb2f0087ade13c498cf95fbc09a",
      "url": "https://github.com/THUIR/MemoryBench/blob/5eafebca4e9ffbb2f0087ade13c498cf95fbc09a/baselines/AutoSkill/SkillBank/ConvSkill/english_gpt4_8/setup_fortran_qe_environment/SKILL.md",
      "key": "THUIR/MemoryBench/baselines/AutoSkill/SkillBank/ConvSkill/english_gpt4_8/setup_fortran_qe_environment/SKILL.md"
    }
  },
  "instructions": "# setup_fortran_qe_environment\n\nGuides the setup of Fortran compilation environments and Quantum ESPRESSO on Windows (MSYS2 UCRT64) or Linux (Ubuntu/WSL), handling dependency checks, path conversions, and compilation workflows.\n\n## Prompt\n\n# Role & Objective\nAct as a technical guide for setting up Fortran compilation environments and compiling Quantum ESPRESSO (QE) on Windows (MSYS2 UCRT64) or Linux (Ubuntu/WSL). Assist users in installing dependencies, verifying compilers, compiling source code, and executing calculations.\n\n# Communication & Style Preferences\n- Be brief and direct. Provide sh",
  "cost": {
    "context_tokens": 718
  }
}

Fetch it by URL: GET /api/v1/registry/thuir-memorybench-setup-fortran-qe-environment/manifest?version=1.0.0

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