Add recipe for Skala

Author: awvwgk

recipes/skala/build_py.sh

@@ -0,0 +1,4 @@
+#!/usr/bin/env bash
+set -ex
+
+${PYTHON} -m pip install . -vv --no-deps --no-build-isolation

recipes/skala/meta.yaml

@@ -0,0 +1,87 @@
+{% set name = "skala" %}
+{% set version = "1.0.0" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/microsoft/skala/archive/v{{ version }}.tar.gz
+  sha256: 1b66153b732c7cb4205ccab7274bad4b367cd3c4f783ac4214bfb7f356a3449e
+
+build:
+  number: 0
+
+outputs:
+  - name: skala
+    build:
+      noarch: python
+      script: build_py.sh
+
+    requirements:
+      host:
+        - pip
+        - python {{ python_min }}
+        - setuptools
+      run:
+        - ase
+        - azure-core
+        - azure-identity
+        - dftd3-python
+        - e3nn
+        - huggingface_hub
+        - numpy
+        - opt_einsum_fx
+        - pyscf <2.10.0
+        - python >={{ python_min }}
+        - pytorch
+        - qcelemental
+
+      test:
+        imports:
+          - skala
+        commands:
+          - pip check
+        requires:
+          - pip
+          - python {{ python_min }}
+
+  - name: microsoft-skala
+    build:
+      noarch: generic
+
+    requirements:
+      run:
+        - {{ pin_subpackage("skala", exact=True) }}
+
+      test:
+        imports:
+          - skala
+        commands:
+          - pip check
+        requires:
+          - pip
+          - python {{ python_min }}
+
+test:
+  imports:
+    - skala
+  commands:
+    - pip check
+  requires:
+    - pip
+    - python {{ python_min }}
+
+about:
+  home: https://www.microsoft.com/en-us/research/project/dft/
+  dev_url: https://github.com/microsoft/skala
+  doc_url: https://microsoft.github.io/skala
+  summary: Skala Exchange Correlation Functional
+  license: MIT
+  license_file:
+    - NOTICE.md
+    - LICENSE.txt
+
+extra:
+  recipe-maintainers:
+    - awvwgk