Merge branch 'master' of https://github.com/ersilia-os/ersilia

.circleci/config.yml

@@ -45,7 +45,7 @@ jobs:
           name: Fetch molecular-weight model
           command: |
               source activate ersilia
-              ersilia -v fetch molecular-weight
+              ersilia -v fetch molecular-weight --from_github
       - run:
           name: Test molecular weight on inputs and outputs
           command: |

.devcontainer/Dockerfile

@@ -0,0 +1,27 @@
+FROM python:3.10
+ENV PATH="/root/miniconda3/bin:$PATH"
+ARG PATH="/root/miniconda3/bin:$PATH"
+
+RUN apt-get update && apt-get upgrade -y
+
+RUN apt-get install -y tzdata
+RUN apt-get install -y build-essential wget git curl zip docker
+
+RUN wget \
+    https://repo.anaconda.com/miniconda/Miniconda3-py310_23.3.1-0-Linux-x86_64.sh \
+    && mkdir /root/.conda \
+    && bash Miniconda3-py310_23.3.1-0-Linux-x86_64.sh -b \
+    && rm -f Miniconda3-py310_23.3.1-0-Linux-x86_64.sh
+RUN conda update -y conda && conda init && conda --version
+
+ADD "https://www.random.org/cgi-bin/randbyte?nbytes=10&format=h" skipcache
+
+RUN eval "$(/root/miniconda3/bin/conda shell.bash hook)" &&\
+    conda create -y -n ersilia python=3.10 && \
+    conda activate ersilia
+
+# Install Ersilia
+RUN git clone https://github.com/ersilia-os/ersilia.git
+RUN python3 -m pip install -e ersilia/
+
+ENV PATH "$PATH:/root/miniconda3/envs/ersilia/bin"

.devcontainer/devcontainer.json

@@ -0,0 +1,45 @@
+// For format details, see https://aka.ms/devcontainer.json. For config options, see the
+// README at: https://github.com/devcontainers/templates/tree/main/src/docker-existing-dockerfile
+{
+    "name": "Existing Dockerfile",
+    "build": {
+        // Sets the run context to one level up instead of the .devcontainer folder.
+        "context": "..",
+        // Update the 'dockerFile' property if you aren't using the standard 'Dockerfile' filename.
+        "dockerfile": "Dockerfile"
+    },
+    "features": {
+        "git": "latest",
+        "github-cli": "latest",
+        "git-lfs": "latest",
+        "ghcr.io/devcontainers/features/docker-in-docker:2": {
+            "moby": true,
+            "azureDnsAutoDetection": true,
+            "installDockerBuildx": true,
+            "version": "latest",
+            "dockerDashComposeVersion": "v1"
+        },
+        "ghcr.io/devcontainers-contrib/features/black:2": {
+            "version": "latest"
+        }
+    },
+    // Features to add to the dev container. More info: https://containers.dev/features.
+    // "features": {},
+    // Use 'forwardPorts' to make a list of ports inside the container available locally.
+    // "forwardPorts": [],
+    // Uncomment the next line to run commands after the container is created.
+    // "postCreateCommand": "cat /etc/os-release",
+    // Configure tool-specific properties.
+    "customizations": {
+        "vscode": {
+            "extensions": [
+                "ms-python.python",
+                "ms-python.vscode-pylance",
+                "mohsen1.prettify-json",
+                "redhat.vscode-yaml"
+            ]
+        }
+    }
+    // Uncomment to connect as an existing user other than the container default. More info: https://aka.ms/dev-containers-non-root.
+    // "remoteUser": "devcontainer"
+}