From 014db0fc1434709c9fa923cc4e4bdfa353d28dc0 Mon Sep 17 00:00:00 2001
From: Guillaume Acke <Guillaume.Acke@UGent.be>
Date: Mon, 17 Mar 2025 14:54:52 +0000
Subject: [PATCH] Add devcontainer.

---
 .devcontainer/Dockerfile        | 16 ++++++++++++++++
 .devcontainer/devcontainer.json | 17 +++++++++++++++++
 .devcontainer/noop.txt          |  3 +++
 environment.yml                 | 14 ++++++++++++++
 4 files changed, 50 insertions(+)
 create mode 100644 .devcontainer/Dockerfile
 create mode 100644 .devcontainer/devcontainer.json
 create mode 100644 .devcontainer/noop.txt
 create mode 100644 environment.yml

diff --git a/.devcontainer/Dockerfile b/.devcontainer/Dockerfile
new file mode 100644
index 0000000..808f11b
--- /dev/null
+++ b/.devcontainer/Dockerfile
@@ -0,0 +1,16 @@
+FROM mcr.microsoft.com/devcontainers/miniconda:1-3
+
+# Copy environment.yml (if found) to a temp location so we update the environment. Also
+# copy "noop.txt" so the COPY instruction does not fail if no environment.yml exists.
+COPY environment.yml* .devcontainer/noop.txt /tmp/conda-tmp/
+RUN if [ -f "/tmp/conda-tmp/environment.yml" ]; then umask 0002 && /opt/conda/bin/conda env update -n base -f /tmp/conda-tmp/environment.yml; fi \
+    && rm -rf /tmp/conda-tmp
+
+# [Optional] Uncomment to install a different version of Python than the default
+# RUN conda install -y python=3.6 \
+#     && pip install --no-cache-dir pipx \
+#     && pipx reinstall-all
+
+# [Optional] Uncomment this section to install additional OS packages.
+# RUN apt-get update && export DEBIAN_FRONTEND=noninteractive \
+#     && apt-get -y install --no-install-recommends <your-package-list-here>
diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json
new file mode 100644
index 0000000..6aeadbd
--- /dev/null
+++ b/.devcontainer/devcontainer.json
@@ -0,0 +1,17 @@
+// For format details, see https://aka.ms/devcontainer.json. For config options, see the
+// README at: https://github.com/devcontainers/templates/tree/main/src/miniconda
+{
+	"name": "Miniconda (Python 3)",
+	"build": { 
+		"context": "..",
+		"dockerfile": "Dockerfile",
+		"options": [
+            "--platform=linux/amd64"
+        ]
+	},
+	"customizations": {
+		"vscode": {
+			"extensions": ["ms-toolsai.jupyter", "ms-python.python"],
+		}
+	}
+}
diff --git a/.devcontainer/noop.txt b/.devcontainer/noop.txt
new file mode 100644
index 0000000..abee195
--- /dev/null
+++ b/.devcontainer/noop.txt
@@ -0,0 +1,3 @@
+This file is copied into the container along with environment.yml* from the
+parent folder. This is done to prevent the Dockerfile COPY instruction from 
+failing if no environment.yml is found.
\ No newline at end of file
diff --git a/environment.yml b/environment.yml
new file mode 100644
index 0000000..f891261
--- /dev/null
+++ b/environment.yml
@@ -0,0 +1,14 @@
+name: magpy
+channels:
+    - default
+    - conda-forge
+dependencies:
+    - psi4
+    - numpy
+    - scipy
+    - opt_einsum
+    - pytest
+    - codetiming
+    - ipython
+    - jupyter
+    
\ No newline at end of file