Add stanalyzer package

recipes/stanalyzer/__init__.py

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+from .install import finish_install

recipes/stanalyzer/build_base.sh

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+if [ "$PKG_NAME" == "stanalyzer-dev" ]; then
+    # just copy files necessary for post-installer
+    mkdir $SP_DIR/stanalyzer
+    cp $SRC_DIR/conda.build/install.py $SP_DIR/stanalyzer
+    cp $SRC_DIR/conda.build/__init__.py $SP_DIR/stanalyzer
+else
+    export SETUPTOOLS_SCM_PRETEND_VERSION="$PKG_VERSION"
+    ${PYTHON} -m pip install --no-deps --ignore-installed .
+fi

recipes/stanalyzer/conda_build_config.yaml

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+python_min:
+  - "3.10"
+numpy:
+  - 1.26
+channel_sources:
+  - conda-forge
+channel_targets:
+  - conda-forge stanalyzer_dev

recipes/stanalyzer/install.py

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+import os
+import sys
+
+pip_e_URL = "https://pip.pypa.io/en/stable/topics/local-project-installs" +\
+            "/#editable-installs"
+repo = "[email protected]:nk53/stanalyzer.git"
+
+
+def _run_or_die(cmd):
+    if result := os.system(cmd):
+        print(cmd[:10], '... failed with status', result, file=sys.stderr)
+        print("Exiting...", file=sys.stderr)
+        sys.exit(result)
+
+
+def finish_install():
+    saveas = 'stanalyzer'
+
+    prog, args = os.path.basename(sys.argv.pop(0)), sys.argv
+    match args:
+        case []:
+            print("This will clone the git repository and install it as an 'editable' package.")
+            print("Read here for more info:")
+            print("   ", pip_e_URL)
+            print()
+            try:
+                saveas = input(f"Desired repository save path (default: {saveas}): ") or saveas
+            except KeyboardInterrupt:
+                print()
+                sys.exit(1)
+        case '-q':
+            pass
+        case '-h' | '--help':
+            print(f"Usage: {prog} [-h] [-q | -p SAVE_PATH]", file=sys.stderr)
+            sys.exit(0)
+        case ['-p', saveas]:
+            pass
+        case _:
+            print(f"Usage: {prog} [-h] [-q | -p SAVE_PATH]", file=sys.stderr)
+            sys.exit(1)
+
+    cmds = [
+        f"git clone {repo} {saveas}",
+        f"pip install --no-deps --ignore-installed --editable {saveas}",
+    ]
+
+    for cmd in cmds:
+        print("Running:", cmd)
+        _run_or_die(cmd)
+
+    print("Removing temporary stanalyzer dir from site-packages")
+    import stanalyzer
+    sta_dir = stanalyzer.__path__[0]
+    _run_or_die(f"rm -rv {sta_dir}")
+
+    print("Done")

recipes/stanalyzer/meta.yaml

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+{%- set base = "stanalyzer" -%}
+{%- set short = "sta" -%}
+{%- set tag = "1.0.0dev1" -%}
+{%- set version = tag|replace('-', '_') -%}
+
+
+package:
+  name: {{ base }}-metapkg
+  version: {{ version }}
+
+source:
+  url: https://github.com/nk53/stanalyzer/archive/refs/tags/v{{ tag }}.tar.gz
+  sha256: cff3a28af7defe0c335cf7ddee68fee7244dc918a63dd32985330fe655d09f25
+
+build:
+  number: 0
+  noarch: python
+
+requirements:
+  host:
+    - python ={{ python_min }}
+    - setuptools >=64
+    - setuptools_scm >=8
+    - pip
+
+outputs:
+  - name: {{ base }}
+    script: build_base.sh
+    requirements:
+      build:
+        - python ={{ python_min }}
+        - setuptools >=64
+        - setuptools_scm >=8
+        - pip
+      run:
+        - python >={{ python_min }}
+        - mdanalysis =2.7
+        - paramiko =3.5
+        - fabric =3.2
+        - invoke =2.2
+        - pyyaml =6.0
+        - fastapi =0.115
+        - uvicorn =0.32
+        - jinja2 =3.1
+        - sqlmodel >=0.0.22
+        - email-validator =2.2
+        - python-multipart >=0.0.17
+        - numpy
+      run_constrained:
+        - hole2 =2.3
+        - freesasa =2.2
+        - dssp
+    entry_points:
+      - {{ base }} = {{ base }}.cli.{{ base }}:main
+      - {{ short }}-server = {{ base }}.cli.{{ base }}:run_server
+    test:
+      imports:
+        - {{ base }}
+        - {{ base }}.cli.{{ base }}
+      commands:
+        - {{ base }} -h
+        - {{ base }} system_size -h
+  - name: {{ base }}-dev
+    script: build_base.sh
+    requirements:
+      build:
+        - python ={{ python_min }}
+        - setuptools >=64
+        - setuptools_scm >=8
+        - pip
+      run:
+        - python >={{ python_min }}
+        - mdanalysis =2.7
+        - paramiko =3.5
+        - fabric =3.2
+        - invoke =2.2
+        - pyyaml =6.0
+        - pylsp-mypy =0.6
+        - sphinx =8.1
+        - sphinx-js =3.2
+        - fastapi =0.115
+        - uvicorn =0.32
+        - jinja2 =3.1
+        - sqlmodel >=0.0.22
+        - email-validator =2.2
+        - python-multipart >=0.0.17
+      run_constrained:
+        - hole2 =2.3
+        - freesasa =2.2
+        - dssp
+    entry_points:
+      - {{ base }} = {{ base }}.cli.{{ base }}:main
+      - {{ short }}-server = {{ base }}.cli.{{ base }}:run_server
+      - {{ short }}-finish-install = {{ base }}:finish_install
+    test:
+      imports:
+        - {{ base }}
+
+about:
+  home: https://github.com/nk53/{{ base }}
+  license: MIT
+  license_file: LICENSE
+  license_url: https://github.com/nk53/{{ base }}/blob/{{ short }}/LICENSE
+  summary: Command-line and web interface for common simulation trajectory analysis
+  description: |
+    An extensible framework for analyzing molecular dynamics simulation trajectories. Several analysis programs are provided, and sophisticated users can add their own analysis types.
+  dev_url: https://github.com/nk53/{{ base }}
+  doc_url: https://github.com/nk53/{{ base }}/blob/{{ short }}/README.md
+  doc_source_url: https://github.com/nk53/{{ base }}/blob/{{ short }}/README.md
+
+extra:
+  recipe-maintainers:
+    - nk53
+  feedstock-name: stanalyzer