start drafting github actions tests

.github/workflows/run_tests.sh

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+#!/usr/bin/env bash
+export OMP_NUM_THREADS=2
+export PYTHONPATH=$(pwd):$PYTHONPATH
+ulimit -s 20000
+
+version=$(python -c 'import sys; print("{0}.{1}".format(*sys.version_info[:2]))')
+PYTHONHASHSEED=0 pytest ciderpress/ -s -c pytest.ini ciderpress

.github/workflows/tests.yml

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+name: Run PySCF Tests
+
+on:
+  push:
+    branches:
+    - dev
+
+  pull_request:
+    branches:
+    - dev
+
+jobs:
+  build:
+
+    runs-on: ubuntu-20.04
+    strategy:
+      matrix:
+        python-version: ['3.10']
+    defaults:
+      run:
+        shell: bash -el {0}
+    steps:
+    - uses: actions/checkout@v3
+    - name: Setup conda environment
+      uses: mamba-org/setup-micromamba@v1
+      with:
+        micromamba-version: '1.5.6-0' # any version from https://github.com/mamba-org/micromamba-releases
+        environment-file: nocomp_env.yml
+        environment-name: run_tests
+        init-shell: >-
+          bash
+          powershell
+        cache-environment: true
+        post-cleanup: 'all'
+        create-args: >-
+          python=3.10
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+    - name: Install dependencies and build
+      run: |
+        sudo apt-get -qq install gcc libblas-dev cmake
+    - name: Build things
+      run: |
+        source .github/workflows/load_conda.sh
+        python setup.py build_ext --inplace
+        python scripts/download_functionals.py
+    - name: Test with unittest
+      run: |
+        # See https://github.com/pytest-dev/pytest/issues/1075
+        source .github/workflows/load_conda.sh
+        sh .github/workflows/run_tests.sh
+        # PYTHONHASHSEED=0 OMP_NUM_THREADS=2 python -m unittest discover ciderpress/dft/tests/

scripts/download_functionals.py

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+#!/usr/bin/env python
+# CiderPress: Machine-learning based density functional theory calculations
+# Copyright (C) 2024 The President and Fellows of Harvard College
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <https://www.gnu.org/licenses/>
+#
+# Author: Kyle Bystrom <kylebystrom@gmail.com>
+#
+
+import os
+import subprocess
+
+basedir = __file__
+savedir = os.path.basename(os.path.join(basedir, "../functionals"))
+
+os.makedirs(savedir, exist_ok=True)
+
+links = {
+    "NL_GGA": "1UNxxvYpxc8RkywxIynbenkLEMGviIce1",
+    "NL_MGGA_DTR": "1-233LBivti-UDfbSuOMdPZuyC_Gibto0",
+    "NL_MGGA_PBE": "15x8s_Pf3_iYoAHl_sWChB2q1HFif1jFA",
+    "NL_MGGA": "1wwYFSJsZX_jhBSlsXVeggQutODXC2KP0",
+    "SL_GGA": "1qD_IpXQNYUbT8Y7nLt4e4pA1E1dNntu7",
+    "SL_MGGA": "18OFNglYpcPXHzXwFcRXeJn9VCLFtC7Zd",
+}
+
+os.chdir(savedir)
+cmd = "wget --no-check-certificate 'https://docs.google.com/uc?export=download&id={}' -O {}"
+for name, linkid in links.items():
+    fname = "CIDER23_{}.yaml".format(name)
+    mycmd = cmd.format(linkid, fname)
+    subprocess.call(mycmd, shell=True)