From 3fe0477bce7411bf0cb84074665ba8d5c3d14ee6 Mon Sep 17 00:00:00 2001 From: Otto Brinkhaus Date: Tue, 23 May 2023 10:15:31 +0200 Subject: [PATCH 1/2] add Dockerfile --- Dockerfile | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100644 Dockerfile diff --git a/Dockerfile b/Dockerfile new file mode 100644 index 00000000..42fac09e --- /dev/null +++ b/Dockerfile @@ -0,0 +1,9 @@ +FROM python:3.8-buster + + +RUN pip install --no-cache-dir chemdataextractor2 +RUN pip install --no-cache-dir "numpy<1.24.0" + +RUN cde + +CMD ["/bin/bash", "-c", "bash"] From 7878d22d9bbd383b9eda61979f7b8da0f2702b50 Mon Sep 17 00:00:00 2001 From: Otto Brinkhaus Date: Tue, 23 May 2023 13:37:07 +0200 Subject: [PATCH 2/2] add jupyter dependency to be able to run notebooks --- Dockerfile | 1 + 1 file changed, 1 insertion(+) diff --git a/Dockerfile b/Dockerfile index 42fac09e..0fd1a169 100644 --- a/Dockerfile +++ b/Dockerfile @@ -3,6 +3,7 @@ FROM python:3.8-buster RUN pip install --no-cache-dir chemdataextractor2 RUN pip install --no-cache-dir "numpy<1.24.0" +RUN pip install --no-cache-dir jupyter RUN cde