Buster reporting

.devcontainer/Dockerfile

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+FROM gcr.io/diamond-privreg/xchem/ccp4:7.1 as ccp4
+FROM gcr.io/diamond-privreg/xchem/phenix:1.20 as phenix
+
+FROM buildpack-deps:bullseye-curl as devel
+
+COPY --from=ccp4 /ccp4-7.1 /ccp4-7.1
+COPY --from=phenix /phenix-1.20 /phenix-1.20
+
+RUN apt-get update \
+    && apt-get upgrade -y \
+    && apt-get install -y \
+    libxrender1 libfontconfig libxext6 \
+    libglib2.0-0 libsm6 libxi6 libxrandr2 libxfixes3 libxcursor1 libxinerama1 \
+    libgomp1 libxdamage1 libxcb-shm0 libxcb-render0 \
+    python3-pip \
+    && apt-get clean -y && rm -rf /var/lib/apt/lists/* \
+    && echo . /ccp4-7.1/bin/ccp4.setup-sh | tee ~/.bashrc ~/.zshrc \
+    && curl https://bootstrap.pypa.io/pip/2.7/get-pip.py -o /tmp/get-pip.py \
+    && /ccp4-7.1/bin/ccp4-python /tmp/get-pip.py \
+    && /ccp4-7.1/bin/ccp4-python -m pip install flake8 \
+    && pip3 install black[python2]
+
+ENV QT_X11_NO_MITSHM=1 \
+    PATH=$PATH:/ccp4-7.1/bin:/phenix-1.20/build/bin

.devcontainer/devcontainer-lock.json

@@ -0,0 +1,9 @@
+{
+  "features": {
+    "ghcr.io/devcontainers/features/common-utils:2": {
+      "version": "2.4.3",
+      "resolved": "ghcr.io/devcontainers/features/common-utils@sha256:e9e1d402031416ed5fc500f242c27ffa1043a27b5ba612e6596ea62503c8ae70",
+      "integrity": "sha256:e9e1d402031416ed5fc500f242c27ffa1043a27b5ba612e6596ea62503c8ae70"
+    }
+  }
+}

.devcontainer/devcontainer.json

@@ -0,0 +1,40 @@
+{
+	"name": "XChemExplorer",
+	"build": {
+		"dockerfile": "Dockerfile",
+		"target": "devel"
+	},
+	"remoteEnv": {
+		"XChemExplorer_DIR": "${localWorkspaceFolder}",
+		"SLURM_USER": "${localEnv:USER",
+		"DISPLAY": "${localEnv:DISPLAY}"
+	},
+	"customizations": {
+		"vscode": {
+			"settings": {
+				"python.defaultInterpreterPath": "/ccp4-7.1/bin/ccp4-python"
+			},
+			"extensions": [
+				"[email protected]"
+			]
+		}
+	},
+	"features": {
+		"ghcr.io/devcontainers/features/common-utils:2": {}
+	},
+	"initializeCommand": "bash -c 'for i in $HOME/.inputrc; do [ -f $i ] || touch $i; done'",
+	"runArgs": [
+		"--net=host",
+		"--security-opt=label=type:container_runtime_t"
+	],
+	"mounts": [
+		"source=${localEnv:HOME}/.ssh,target=/root/.ssh,type=bind",
+		"source=${localEnv:HOME}/.inputrc,target=/root/.inputrc,type=bind",
+		"source=/dls/labxchem/data/,target=/dls/labxchem/data/,type=bind"
+	],
+	"remoteUser": "root",
+	"containerUser": "root",
+	"workspaceMount": "source=${localWorkspaceFolder},target=${localWorkspaceFolder},type=bind",
+	"workspaceFolder": "${localWorkspaceFolder}",
+	"postCreateCommand": "pip install -e ."
+}

.dockerignore

@@ -0,0 +1,15 @@
+*.pyc
+*.egg-info
+/build
+/dist
+
+__pycache__/
+.pytest_cache/
+.mypy_cache/
+
+xce.log
+
+/.devcontainer
+/.git
+
+Dockerfile

.github/workflows/code.yaml

@@ -0,0 +1,38 @@
+name: Code CI
+
+on:
+  push:
+    branches:
+      - master
+    tags:
+      - "*"
+  pull_request:
+
+jobs:
+  lint:
+    runs-on: "ubuntu-latest"
+    container:
+      image: python:2.7.18-buster
+    steps:
+      - name: Checkout Source
+        uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - name: Install pip3
+        run: |
+          apt-get update
+          apt-get install -y python3-pip
+
+      - name: Install linters
+        run: |
+          pip install flake8
+          pip3 install black[python2]
+
+      - name: Lint with flake8
+        run: |
+          flake8 .
+
+      - name: Lint with black
+        run: |
+          black --check .

.gitignore

@@ -1,4 +1,10 @@
-**/*.pyc
 *.pyc
-XChemExplorer_dmd.sh
-.idea
+*.egg-info
+/build
+/dist
+
+__pycache__/
+.pytest_cache/
+.mypy_cache/
+
+xce.log

.vscode/launch.json

@@ -0,0 +1,15 @@
+{
+    // Use IntelliSense to learn about possible attributes.
+    // Hover to view descriptions of existing attributes.
+    // For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387
+    "version": "0.2.0",
+    "configurations": [
+        {
+            "name": "XCE",
+            "type": "python",
+            "request": "launch",
+            "module": "xce",
+            "justMyCode": true
+        }
+    ]
+}

.vscode/settings.json

@@ -0,0 +1,9 @@
+{
+    "python.pythonPath": "/ccp4-7.1/bin/ccp4-python",
+    "python.defaultInterpreterPath": "/ccp4-7.1/bin/ccp4-python",
+    "python.linting.enabled": true,
+    "python.linting.flake8Enabled": true,
+    "python.linting.flake8Path": "/ccp4-7.1/bin/flake8",
+    "python.formatting.provider": "black",
+    "python.formatting.blackPath": "/usr/local/bin/black",
+}