From 2a0fcb22da2c8dd5256aba725e3d986d68fb5119 Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sat, 27 Dec 2025 07:00:56 -0800
Subject: [PATCH 1/8] Add conda environment directive to Snakemake rules
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Add `conda: "bettercode"` to all rules in both simple_workflow and
rnaseq Snakemake workflows. Also add `--sdm conda` flag to the run
targets in both Makefiles.

🤖 Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude Opus 4.5 <noreply@anthropic.com>
---
 src/bettercode/rnaseq/snakemake_workflow/Makefile  |  2 +-
 src/bettercode/rnaseq/snakemake_workflow/Snakefile |  2 ++
 .../snakemake_workflow/rules/per_cell_type.smk     |  8 ++++++++
 .../snakemake_workflow/rules/preprocessing.smk     | 12 ++++++++++++
 .../rnaseq/snakemake_workflow/rules/pseudobulk.smk |  2 ++
 .../simple_workflow/snakemake_workflow/Makefile    |  2 +-
 .../simple_workflow/snakemake_workflow/Snakefile   | 14 ++++++++++++++
 7 files changed, 40 insertions(+), 2 deletions(-)

diff --git a/src/bettercode/rnaseq/snakemake_workflow/Makefile b/src/bettercode/rnaseq/snakemake_workflow/Makefile
index 147bd26..f282a2d 100644
--- a/src/bettercode/rnaseq/snakemake_workflow/Makefile
+++ b/src/bettercode/rnaseq/snakemake_workflow/Makefile
@@ -7,7 +7,7 @@ rulegraph:
 
 # Run the full workflow
 run:
-	snakemake --cores 8 --config datadir=$(DATADIR)/immune_aging/wf_snakemake/
+	snakemake --cores 8 --sdm conda --config datadir=$(DATADIR)/immune_aging/wf_snakemake/
 # Generate HTML report (run after workflow completes)
 report:
 	snakemake --report $(DATADIR)/immune_aging/wf_snakemake/report.html --config datadir=$(DATADIR)/immune_aging/
diff --git a/src/bettercode/rnaseq/snakemake_workflow/Snakefile b/src/bettercode/rnaseq/snakemake_workflow/Snakefile
index 796a140..7a9f2b6 100644
--- a/src/bettercode/rnaseq/snakemake_workflow/Snakefile
+++ b/src/bettercode/rnaseq/snakemake_workflow/Snakefile
@@ -88,6 +88,8 @@ rule aggregate_results:
         RESULTS_DIR / "workflow_complete.txt",
     log:
         LOG_DIR / "aggregate_results.log",
+    conda:
+        "bettercode"
     script:
         "scripts/aggregate_results.py"
 
diff --git a/src/bettercode/rnaseq/snakemake_workflow/rules/per_cell_type.smk b/src/bettercode/rnaseq/snakemake_workflow/rules/per_cell_type.smk
index ea5bbe1..358531c 100644
--- a/src/bettercode/rnaseq/snakemake_workflow/rules/per_cell_type.smk
+++ b/src/bettercode/rnaseq/snakemake_workflow/rules/per_cell_type.smk
@@ -29,6 +29,8 @@ rule differential_expression:
     threads: config["differential_expression"]["n_cpus"]
     log:
         LOG_DIR / "step08_de_{cell_type}.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/differential_expression.py"
 
@@ -54,6 +56,8 @@ rule pathway_analysis:
         ),
     log:
         LOG_DIR / "step09_gsea_{cell_type}.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/gsea.py"
 
@@ -81,6 +85,8 @@ rule overrepresentation:
         ),
     log:
         LOG_DIR / "step10_enrichr_{cell_type}.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/enrichr.py"
 
@@ -110,5 +116,7 @@ rule predictive_modeling:
         ),
     log:
         LOG_DIR / "step11_prediction_{cell_type}.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/prediction.py"
diff --git a/src/bettercode/rnaseq/snakemake_workflow/rules/preprocessing.smk b/src/bettercode/rnaseq/snakemake_workflow/rules/preprocessing.smk
index 5700454..95e8663 100644
--- a/src/bettercode/rnaseq/snakemake_workflow/rules/preprocessing.smk
+++ b/src/bettercode/rnaseq/snakemake_workflow/rules/preprocessing.smk
@@ -18,6 +18,8 @@ rule download_data:
         url=config["url"],
     log:
         LOG_DIR / "step01_download.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/download.py"
 
@@ -40,6 +42,8 @@ rule filter_data:
         figure_dir=str(FIGURE_DIR),
     log:
         LOG_DIR / "step02_filtering.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/filter.py"
 
@@ -81,6 +85,8 @@ rule quality_control:
         figure_dir=str(FIGURE_DIR),
     log:
         LOG_DIR / "step03_qc.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/qc.py"
 
@@ -98,6 +104,8 @@ rule preprocess:
         batch_key=config["preprocessing"]["batch_key"],
     log:
         LOG_DIR / "step04_preprocessing.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/preprocess.py"
 
@@ -126,6 +134,8 @@ rule dimensionality_reduction:
         figure_dir=str(FIGURE_DIR),
     log:
         LOG_DIR / "step05_dimred.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/dimred.py"
 
@@ -146,5 +156,7 @@ rule clustering:
         figure_dir=str(FIGURE_DIR),
     log:
         LOG_DIR / "step06_clustering.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/cluster.py"
diff --git a/src/bettercode/rnaseq/snakemake_workflow/rules/pseudobulk.smk b/src/bettercode/rnaseq/snakemake_workflow/rules/pseudobulk.smk
index 606ab86..c8c570d 100644
--- a/src/bettercode/rnaseq/snakemake_workflow/rules/pseudobulk.smk
+++ b/src/bettercode/rnaseq/snakemake_workflow/rules/pseudobulk.smk
@@ -41,5 +41,7 @@ checkpoint pseudobulk:
         figure_dir=str(FIGURE_DIR),
     log:
         LOG_DIR / "step07_pseudobulk.log",
+    conda:
+        "bettercode"
     script:
         "../scripts/pseudobulk.py"
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/Makefile b/src/bettercode/simple_workflow/snakemake_workflow/Makefile
index d3a8f26..20ed78a 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/Makefile
+++ b/src/bettercode/simple_workflow/snakemake_workflow/Makefile
@@ -7,7 +7,7 @@ clean:
 	-rm -rf $(OUTPUT_DIR)/*
 
 run:
-	snakemake --cores 1 --config output_dir=$(OUTPUT_DIR)
+	snakemake --cores 1 --sdm conda --config output_dir=$(OUTPUT_DIR)
 
 lint:
 	snakemake --lint --cores 1 --config output_dir=$(OUTPUT_DIR)
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/Snakefile b/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
index 789fd98..7c643a8 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
+++ b/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
@@ -63,6 +63,8 @@ rule download_meaningful_variables:
         url=config["meaningful_variables_url"],
     log:
         OUTPUT_DIR / "logs" / "download_meaningful_variables.log",
+    conda:
+        "bettercode"
     script:
         "scripts/download_data.py"
 
@@ -75,6 +77,8 @@ rule download_demographics:
         url=config["demographics_url"],
     log:
         OUTPUT_DIR / "logs" / "download_demographics.log",
+    conda:
+        "bettercode"
     script:
         "scripts/download_data.py"
 
@@ -87,6 +91,8 @@ rule filter_meaningful_variables:
         DATA_DIR / "meaningful_variables_numerical.csv",
     log:
         OUTPUT_DIR / "logs" / "filter_meaningful_variables.log",
+    conda:
+        "bettercode"
     script:
         "scripts/filter_data.py"
 
@@ -99,6 +105,8 @@ rule filter_demographics:
         DATA_DIR / "demographics_numerical.csv",
     log:
         OUTPUT_DIR / "logs" / "filter_demographics.log",
+    conda:
+        "bettercode"
     script:
         "scripts/filter_data.py"
 
@@ -112,6 +120,8 @@ rule join_datasets:
         DATA_DIR / "joined_data.csv",
     log:
         OUTPUT_DIR / "logs" / "join_datasets.log",
+    conda:
+        "bettercode"
     script:
         "scripts/join_data.py"
 
@@ -126,6 +136,8 @@ rule compute_correlation:
         method=config["correlation_method"],
     log:
         OUTPUT_DIR / "logs" / "compute_correlation.log",
+    conda:
+        "bettercode"
     script:
         "scripts/compute_correlation.py"
 
@@ -147,5 +159,7 @@ rule generate_heatmap:
         vmax=config["heatmap"]["vmax"],
     log:
         OUTPUT_DIR / "logs" / "generate_heatmap.log",
+    conda:
+        "bettercode"
     script:
         "scripts/generate_heatmap.py"

From 16b6aa2f4ce5d73cff34edc3ff0910df3fdde662 Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sun, 28 Dec 2025 06:58:16 -0800
Subject: [PATCH 2/8] cleanup

---
 Dockerfile => docker_example/Dockerfile | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename Dockerfile => docker_example/Dockerfile (100%)

diff --git a/Dockerfile b/docker_example/Dockerfile
similarity index 100%
rename from Dockerfile
rename to docker_example/Dockerfile

From b2e75499bb39da2bc34e32a029ca32915528bd79 Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sun, 28 Dec 2025 07:55:46 -0800
Subject: [PATCH 3/8] fix conda env

---
 .../snakemake_workflow/Makefile               |   6 +-
 .../snakemake_workflow/Snakefile              |  16 +-
 .../snakemake_workflow/envs/bettercode.yml    | 552 ------------------
 3 files changed, 12 insertions(+), 562 deletions(-)
 delete mode 100644 src/bettercode/simple_workflow/snakemake_workflow/envs/bettercode.yml

diff --git a/src/bettercode/simple_workflow/snakemake_workflow/Makefile b/src/bettercode/simple_workflow/snakemake_workflow/Makefile
index 20ed78a..1a932ed 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/Makefile
+++ b/src/bettercode/simple_workflow/snakemake_workflow/Makefile
@@ -3,14 +3,14 @@ OUTPUT_DIR := /Users/poldrack/data_unsynced/BCBS/simple_workflow/wf_snakemake
 .PHONY: run report graph
 
 clean:
-	-rm .snakemake
+	-rm -rf .snakemake
 	-rm -rf $(OUTPUT_DIR)/*
 
 run:
 	snakemake --cores 1 --sdm conda --config output_dir=$(OUTPUT_DIR)
 
 lint:
-	snakemake --lint --cores 1 --config output_dir=$(OUTPUT_DIR)
+	snakemake --sdm conda --lint --cores 1 --config output_dir=$(OUTPUT_DIR)
 
 dryrun:
 	snakemake --dry-run --cores 1 --config output_dir=$(OUTPUT_DIR)
@@ -23,4 +23,4 @@ graph:
 
 export-env:
 	-mkdir envs
-	micromamba env export -n bettercode > envs/bettercode.yml
+	conda env export -n bettercode > envs/bettercode.yml
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/Snakefile b/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
index 7c643a8..8192a44 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
+++ b/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
@@ -24,6 +24,8 @@ from snakemake.utils import min_version
 
 min_version("8.0")
 
+# Initialize conda for non-interactive shells (if available)
+shell.prefix("[ -f ~/miniconda3/etc/profile.d/conda.sh ] && source ~/miniconda3/etc/profile.d/conda.sh; ")
 
 # Load configuration
 configfile: "config/config.yaml"
@@ -64,7 +66,7 @@ rule download_meaningful_variables:
     log:
         OUTPUT_DIR / "logs" / "download_meaningful_variables.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/download_data.py"
 
@@ -78,7 +80,7 @@ rule download_demographics:
     log:
         OUTPUT_DIR / "logs" / "download_demographics.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/download_data.py"
 
@@ -92,7 +94,7 @@ rule filter_meaningful_variables:
     log:
         OUTPUT_DIR / "logs" / "filter_meaningful_variables.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/filter_data.py"
 
@@ -106,7 +108,7 @@ rule filter_demographics:
     log:
         OUTPUT_DIR / "logs" / "filter_demographics.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/filter_data.py"
 
@@ -121,7 +123,7 @@ rule join_datasets:
     log:
         OUTPUT_DIR / "logs" / "join_datasets.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/join_data.py"
 
@@ -137,7 +139,7 @@ rule compute_correlation:
     log:
         OUTPUT_DIR / "logs" / "compute_correlation.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/compute_correlation.py"
 
@@ -160,6 +162,6 @@ rule generate_heatmap:
     log:
         OUTPUT_DIR / "logs" / "generate_heatmap.log",
     conda:
-        "bettercode"
+        "envs/simple.yml"
     script:
         "scripts/generate_heatmap.py"
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/envs/bettercode.yml b/src/bettercode/simple_workflow/snakemake_workflow/envs/bettercode.yml
deleted file mode 100644
index 9b498ea..0000000
--- a/src/bettercode/simple_workflow/snakemake_workflow/envs/bettercode.yml
+++ /dev/null
@@ -1,552 +0,0 @@
-name: bettercode
-channels:
-  - bioconda
-  - conda-forge
-dependencies:
-  - _openmp_mutex=4.5=7_kmp_llvm
-  - amply=0.1.6=pyhd8ed1ab_1
-  - annotated-types=0.7.0=pyhd8ed1ab_1
-  - appdirs=1.4.4=pyhd8ed1ab_1
-  - argparse-dataclass=2.0.0=pyhd8ed1ab_1
-  - attrs=25.4.0=pyhcf101f3_1
-  - backports.zstd=1.2.0=py313hf42fe89_0
-  - brotli-python=1.2.0=py313hde1f3bb_1
-  - bzip2=1.0.8=hd037594_8
-  - ca-certificates=2025.11.12=hbd8a1cb_0
-  - certifi=2025.11.12=pyhd8ed1ab_0
-  - charset-normalizer=3.4.4=pyhd8ed1ab_0
-  - click=8.3.1=pyh8f84b5b_1
-  - coin-or-cbc=2.10.12=h0c75da4_4
-  - coin-or-cgl=0.60.9=h24d7dbf_6
-  - coin-or-clp=1.17.10=ha5fe85a_3
-  - coin-or-osi=0.108.11=ha2b0f8f_8
-  - coin-or-utils=2.11.12=hbea9910_7
-  - colorama=0.4.6=pyhd8ed1ab_1
-  - coloredlogs=15.0.1=pyhd8ed1ab_4
-  - conda-inject=1.3.2=pyhd8ed1ab_0
-  - configargparse=1.7.1=pyhe01879c_0
-  - connection_pool=0.0.3=pyhd3deb0d_0
-  - docutils=0.22.4=pyhd8ed1ab_0
-  - dpath=2.2.0=pyha770c72_1
-  - eido=0.2.4=pyhd8ed1ab_0
-  - exceptiongroup=1.3.1=pyhd8ed1ab_0
-  - gitdb=4.0.12=pyhd8ed1ab_0
-  - gitpython=3.1.45=pyhff2d567_0
-  - h2=4.3.0=pyhcf101f3_0
-  - hpack=4.1.0=pyhd8ed1ab_0
-  - humanfriendly=10.0=pyh707e725_8
-  - hyperframe=6.1.0=pyhd8ed1ab_0
-  - idna=3.11=pyhd8ed1ab_0
-  - immutables=0.21=py313hcdf3177_2
-  - iniconfig=2.3.0=pyhd8ed1ab_0
-  - jinja2=3.1.6=pyhcf101f3_1
-  - jsonschema=4.25.1=pyhe01879c_0
-  - jsonschema-specifications=2025.9.1=pyhcf101f3_0
-  - jupyter_core=5.9.1=pyhc90fa1f_0
-  - libblas=3.11.0=5_h51639a9_openblas
-  - libcblas=3.11.0=5_hb0561ab_openblas
-  - libcxx=21.1.8=hf598326_0
-  - libexpat=2.7.3=haf25636_0
-  - libffi=3.5.2=he5f378a_0
-  - libgcc=15.2.0=hcbb3090_16
-  - libgfortran=15.2.0=h07b0088_16
-  - libgfortran5=15.2.0=hdae7583_16
-  - liblapack=3.11.0=5_hd9741b5_openblas
-  - liblapacke=3.11.0=5_h1b118fd_openblas
-  - liblzma=5.8.1=h39f12f2_2
-  - libmpdec=4.0.0=h5505292_0
-  - libopenblas=0.3.30=openmp_ha158390_3
-  - libsqlite=3.51.1=h1b79a29_1
-  - libzlib=1.3.1=h8359307_2
-  - llvm-openmp=21.1.8=h4a912ad_0
-  - logmuse=0.2.8=pyhd8ed1ab_1
-  - markdown-it-py=4.0.0=pyhd8ed1ab_0
-  - markupsafe=3.0.3=py313h7d74516_0
-  - mdurl=0.1.2=pyhd8ed1ab_1
-  - nbformat=5.10.4=pyhd8ed1ab_1
-  - ncurses=6.5=h5e97a16_3
-  - numpy=2.4.0=py313h16eae64_0
-  - openssl=3.6.0=h5503f6c_0
-  - packaging=25.0=pyh29332c3_1
-  - pandas=2.3.3=py313h7d16b84_2
-  - pephubclient=0.4.4=pyhd8ed1ab_1
-  - peppy=0.40.8=pyhd8ed1ab_0
-  - pip=25.3=pyh145f28c_0
-  - platformdirs=4.5.1=pyhcf101f3_0
-  - pluggy=1.6.0=pyhf9edf01_1
-  - psutil=7.2.0=py313h6688731_0
-  - pulp=2.8.0=py313h02cf4f5_3
-  - pydantic=2.12.5=pyhcf101f3_1
-  - pydantic-core=2.41.5=py313h2c089d5_1
-  - pygments=2.19.2=pyhd8ed1ab_0
-  - pyparsing=3.3.1=pyhcf101f3_0
-  - pysocks=1.7.1=pyha55dd90_7
-  - pytest=9.0.2=pyhcf101f3_0
-  - python=3.13.11=hfc2f54d_100_cp313
-  - python-dateutil=2.9.0.post0=pyhe01879c_2
-  - python-fastjsonschema=2.21.2=pyhe01879c_0
-  - python-tzdata=2025.3=pyhd8ed1ab_0
-  - python_abi=3.13=8_cp313
-  - pytz=2025.2=pyhd8ed1ab_0
-  - pyyaml=6.0.3=py313h7d74516_0
-  - readline=8.3=h46df422_0
-  - referencing=0.37.0=pyhcf101f3_0
-  - requests=2.32.5=pyhd8ed1ab_0
-  - reretry=0.11.8=pyhd8ed1ab_1
-  - rich=14.2.0=pyhcf101f3_0
-  - rpds-py=0.30.0=py313h2c089d5_0
-  - shellingham=1.5.4=pyhd8ed1ab_2
-  - six=1.17.0=pyhe01879c_1
-  - slack-sdk=3.39.0=pyhd8ed1ab_0
-  - slack_sdk=3.39.0=hd8ed1ab_0
-  - smart_open=7.5.0=pyhcf101f3_0
-  - smmap=5.0.2=pyhd8ed1ab_0
-  - snakemake=9.14.5=hdfd78af_0
-  - snakemake-interface-common=1.22.0=pyhd4c3c12_0
-  - snakemake-interface-executor-plugins=9.3.9=pyhdfd78af_0
-  - snakemake-interface-logger-plugins=2.0.0=pyhd4c3c12_0
-  - snakemake-interface-report-plugins=1.3.0=pyhd4c3c12_0
-  - snakemake-interface-scheduler-plugins=2.0.2=pyhd4c3c12_0
-  - snakemake-interface-storage-plugins=4.3.2=pyhd4c3c12_0
-  - snakemake-minimal=9.14.5=pyhdfd78af_0
-  - tabulate=0.9.0=pyhcf101f3_3
-  - throttler=1.2.2=pyhd8ed1ab_0
-  - tk=8.6.13=h892fb3f_3
-  - tomli=2.3.0=pyhcf101f3_0
-  - traitlets=5.14.3=pyhd8ed1ab_1
-  - typer=0.21.0=pyhbb89825_0
-  - typer-slim=0.21.0=pyhcf101f3_0
-  - typer-slim-standard=0.21.0=hd63da06_0
-  - typing-extensions=4.15.0=h396c80c_0
-  - typing-inspection=0.4.2=pyhd8ed1ab_1
-  - typing_extensions=4.15.0=pyhcf101f3_0
-  - tzdata=2025c=h8577fbf_0
-  - ubiquerg=0.8.0=pyhd8ed1ab_0
-  - urllib3=2.6.2=pyhd8ed1ab_0
-  - veracitools=0.1.3=py_0
-  - wrapt=1.17.3=py313hcdf3177_1
-  - yaml=0.2.5=h925e9cb_3
-  - yte=1.9.4=pyhd8ed1ab_0
-  - zstd=1.5.7=hbf9d68e_6
-  - pip:
-    - bettercode==0.1.0
-    - CFGraph==0.2.1
-    - Cython==3.2.3
-    - Deprecated==1.3.1
-    - ImageIO==2.37.2
-    - Mako==1.3.10
-    - Markdown==3.10
-    - PyGithub==2.8.1
-    - PyJSG==0.11.10
-    - PyJWT==2.10.1
-    - PyNaCl==1.6.1
-    - PyPika==0.48.9
-    - PyShEx==0.8.1
-    - PyShExC==0.9.1
-    - SPARQLWrapper==2.0.0
-    - SQLAlchemy==2.0.45
-    - SQLAlchemy-Utils==0.38.3
-    - Send2Trash==1.8.3
-    - ShExJSG==0.8.2
-    - Sphinx==5.3.0
-    - accelerate==1.12.0
-    - acres==0.5.0
-    - aiohappyeyeballs==2.6.1
-    - aiohttp==3.13.2
-    - aiosignal==1.4.0
-    - aiosqlite==0.22.1
-    - airium==0.2.7
-    - alabaster==0.7.16
-    - alembic==1.17.2
-    - anndata==0.12.7
-    - annexremote==1.6.6
-    - annotated-doc==0.0.4
-    - annoy==1.17.3
-    - anthropic==0.75.0
-    - antlr4-python3-runtime==4.9.3
-    - anyio==4.12.0
-    - appnope==0.1.4
-    - apprise==1.9.6
-    - argon2-cffi==25.1.0
-    - argon2-cffi-bindings==25.1.0
-    - array-api-compat==1.12.0
-    - arrow==1.4.0
-    - asgi-lifespan==2.1.0
-    - asttokens==3.0.1
-    - async-lru==2.0.5
-    - asyncpg==0.31.0
-    - babel==2.17.0
-    - backoff==2.2.1
-    - bcp47==0.1.0
-    - bcrypt==5.0.0
-    - beautifulsoup4==4.14.3
-    - bids-validator==1.14.7.post0
-    - bidsschematools==1.1.4
-    - biopython==1.86
-    - bioregistry==0.10.204
-    - biothings_client==0.4.1
-    - black==22.1.0
-    - bleach==6.3.0
-    - blis==1.3.3
-    - blue==0.9.1
-    - boto3==1.42.16
-    - botocore==1.42.16
-    - build==1.3.0
-    - cachetools==5.5.2
-    - catalogue==2.0.10
-    - cattrs==25.3.0
-    - cffi==2.0.0
-    - cfgv==3.5.0
-    - chardet==5.2.0
-    - chromadb==1.4.0
-    - class-resolver==0.7.1
-    - click==8.1.8
-    - cloudpathlib==0.23.0
-    - cloudpickle==3.1.2
-    - codespell==2.4.1
-    - comm==0.2.3
-    - confection==0.1.5
-    - contourpy==1.3.3
-    - coolname==2.2.0
-    - coverage==7.13.0
-    - cramjam==2.11.0
-    - cryptography==46.0.3
-    - curies==0.12.7
-    - cycler==0.12.1
-    - cymem==2.0.13
-    - dask==2025.12.0
-    - datalad==1.2.3
-    - datalad-next==1.5.0
-    - datalad-osf==0.3.0
-    - dateparser==1.2.2
-    - debugpy==1.8.19
-    - decorator==5.2.1
-    - defusedxml==0.7.1
-    - deprecation==2.1.0
-    - distlib==0.4.0
-    - distro==1.9.0
-    - dnspython==2.8.0
-    - docker==7.1.0
-    - docopt==0.6.2
-    - docstring_parser==0.17.0
-    - docutils==0.17.1
-    - donfig==0.8.1.post1
-    - durationpy==0.10
-    - et_xmlfile==2.0.0
-    - eutils==0.6.1
-    - executing==2.2.1
-    - fastapi==0.127.1
-    - fastcluster==1.3.0
-    - fastembed==0.7.4
-    - fasteners==0.20
-    - fastobo==0.14.1
-    - fastparquet==2025.12.0
-    - filelock==3.20.1
-    - flake8==4.0.1
-    - flatbuffers==25.12.19
-    - fmriprep-docker==25.2.3
-    - fonttools==4.61.1
-    - formulaic==1.2.1
-    - formulaic-contrasts==1.0.0
-    - fqdn==1.5.1
-    - frozendict==2.4.7
-    - frozenlist==1.8.0
-    - fsspec==2025.12.0
-    - funowl==0.2.3
-    - google-auth==2.45.0
-    - google-crc32c==1.8.0
-    - googleapis-common-protos==1.72.0
-    - gprofiler-official==1.0.0
-    - graphviz==0.21
-    - greenlet==3.3.0
-    - griffe==1.15.0
-    - grpcio==1.76.0
-    - gseapy==1.1.11
-    - gunicorn==23.0.0
-    - h11==0.16.0
-    - h5py==3.15.1
-    - harmony-pytorch==0.1.8
-    - harmonypy==0.0.10
-    - hbreader==0.9.1
-    - hf-xet==1.2.0
-    - httpcore==1.0.9
-    - httptools==0.7.1
-    - httpx==0.28.1
-    - huggingface-hub==0.36.0
-    - humanize==4.15.0
-    - hypothesis==6.148.8
-    - icecream==2.1.8
-    - identify==2.6.15
-    - igraph==1.0.0
-    - ijson==3.4.0.post0
-    - imagesize==1.4.1
-    - importlib_metadata==8.7.1
-    - importlib_resources==6.5.2
-    - interface-meta==1.3.0
-    - ipykernel==7.1.0
-    - ipython==9.8.0
-    - ipython_pygments_lexers==1.1.1
-    - ipywidgets==8.1.8
-    - iso8601==2.1.0
-    - isodate==0.7.2
-    - isoduration==20.11.0
-    - jaraco.classes==3.4.0
-    - jaraco.context==6.0.2
-    - jaraco.functools==4.4.0
-    - jedi==0.19.2
-    - jinja2-humanize-extension==0.4.0
-    - jinjanator==25.3.1
-    - jinjanator-plugins==25.1.0
-    - jiter==0.12.0
-    - jmespath==1.0.1
-    - joblib==1.5.3
-    - json-flattener==0.1.9
-    - json5==0.12.1
-    - jsonasobj==1.3.1
-    - jsonasobj2==1.0.4
-    - jsonlines==4.0.0
-    - jsonpatch==1.33
-    - jsonpointer==3.0.0
-    - jupyter==1.1.1
-    - jupyter-book==2.1.0
-    - jupyter-console==6.6.3
-    - jupyter-events==0.12.0
-    - jupyter-lsp==2.3.0
-    - jupyter_client==8.7.0
-    - jupyter_server==2.17.0
-    - jupyter_server_terminals==0.5.3
-    - jupyterlab==4.5.1
-    - jupyterlab_pygments==0.3.0
-    - jupyterlab_server==2.28.0
-    - jupyterlab_widgets==3.0.16
-    - jupytext==1.18.1
-    - keyring==25.7.0
-    - keyrings.alt==5.0.2
-    - kgcl-rdflib==0.5.0
-    - kgcl_schema==0.6.9
-    - kiwisolver==1.4.9
-    - kubernetes==34.1.0
-    - lark==1.3.1
-    - lazy_loader==0.4
-    - legacy-api-wrap==1.5
-    - leidenalg==0.11.0
-    - linkcheckmd==1.4.0
-    - linkml==1.9.3
-    - linkml-renderer==0.3.1
-    - linkml-runtime==1.9.5
-    - llvmlite==0.45.1
-    - locket==1.0.0
-    - loguru==0.7.3
-    - looseversion==1.3.0
-    - lxml==6.0.2
-    - matplotlib==3.10.8
-    - matplotlib-inline==0.2.1
-    - mccabe==0.6.1
-    - mdit-py-plugins==0.5.0
-    - mdnewline==0.1.3
-    - mistune==3.2.0
-    - mmh3==5.2.0
-    - mne==1.11.0
-    - monarch-py==1.23.1
-    - mongomock==4.3.0
-    - more-click==0.1.3
-    - more-itertools==10.8.0
-    - mpmath==1.3.0
-    - msgpack==1.1.2
-    - multidict==6.7.0
-    - murmurhash==1.0.15
-    - mypy_extensions==1.1.0
-    - mysql-connector-python==9.5.0
-    - mystmd==1.7.1
-    - narwhals==2.14.0
-    - natsort==8.4.0
-    - nbclient==0.10.4
-    - nbconvert==7.16.6
-    - ndex2==3.11.0
-    - neo4j==6.0.3
-    - nest-asyncio==1.6.0
-    - networkx==3.6.1
-    - nibabel==5.3.3
-    - nilearn==0.12.1
-    - nodeenv==1.9.1
-    - notebook==7.5.1
-    - notebook_shim==0.2.4
-    - num2words==0.5.14
-    - numba==0.62.1
-    - numcodecs==0.16.5
-    - numpy==2.3.5
-    - oaklib==0.6.23
-    - oauthlib==3.3.1
-    - ols-client==0.2.1
-    - onnxruntime==1.23.2
-    - ontoportal_client==0.0.8
-    - openai==2.14.0
-    - openpyxl==3.1.5
-    - opentelemetry-api==1.39.1
-    - opentelemetry-exporter-otlp-proto-common==1.39.1
-    - opentelemetry-exporter-otlp-proto-grpc==1.39.1
-    - opentelemetry-proto==1.39.1
-    - opentelemetry-sdk==1.39.1
-    - opentelemetry-semantic-conventions==0.60b1
-    - orjson==3.11.5
-    - osfclient==0.0.5
-    - overrides==7.7.0
-    - packaging==24.2
-    - pandocfilters==1.5.1
-    - parse==1.20.2
-    - parso==0.8.5
-    - partd==1.4.2
-    - pathlib_abc==0.5.2
-    - pathspec==0.12.1
-    - patool==4.0.3
-    - patsy==1.0.2
-    - pendulum==3.1.0
-    - pexpect==4.9.0
-    - pickleshare==0.7.5
-    - pillow==11.3.0
-    - platformdirs==4.2.2
-    - pooch==1.8.2
-    - posthog==5.4.0
-    - pre_commit==4.5.1
-    - prefect==3.2.7
-    - prefixcommons==0.1.12
-    - prefixmaps==0.2.4
-    - preshed==3.0.12
-    - prometheus_client==0.23.1
-    - prompt_toolkit==3.0.52
-    - pronto==2.7.2
-    - propcache==0.4.1
-    - protobuf==6.33.2
-    - ptyprocess==0.7.0
-    - pure_eval==0.2.3
-    - py_rust_stemmers==0.1.5
-    - pyarrow==22.0.0
-    - pyasn1==0.6.1
-    - pyasn1_modules==0.4.2
-    - pybase64==1.4.3
-    - pybids==0.21.0
-    - pycodestyle==2.8.0
-    - pycparser==2.23
-    - pydantic-extra-types==2.10.6
-    - pydantic-settings==2.12.0
-    - pydeseq2==0.5.3
-    - pyee==11.1.1
-    - pyflakes==2.4.0
-    - pymongo==4.15.5
-    - pynndescent==0.5.13
-    - pyppeteer==2.0.0
-    - pyproject_hooks==1.2.0
-    - pysolr==3.11.0
-    - pystow==0.7.13
-    - pytest-cov==7.0.0
-    - pytest-logging==2015.11.4
-    - pytest-mock==3.15.1
-    - python-dotenv==1.2.1
-    - python-gitlab==7.0.0
-    - python-json-logger==4.0.0
-    - python-slugify==8.0.4
-    - python-socks==2.8.0
-    - pyzmq==27.1.0
-    - ratelimit==2.2.1
-    - rdflib==7.5.0
-    - rdflib-jsonld==0.6.1
-    - rdflib-shim==1.0.3
-    - readchar==4.2.1
-    - regex==2025.11.3
-    - requests-cache==1.2.1
-    - requests-oauthlib==2.0.0
-    - requests-toolbelt==1.0.0
-    - rfc3339-validator==0.1.4
-    - rfc3986-validator==0.1.1
-    - rfc3987==1.3.8
-    - rfc3987-syntax==1.1.0
-    - rich==13.9.4
-    - rpy2==3.6.4
-    - rpy2-rinterface==3.6.3
-    - rpy2-robjects==3.6.3
-    - rsa==4.9.1
-    - ruamel.yaml==0.18.17
-    - ruamel.yaml.clib==0.2.15
-    - ruff==0.14.10
-    - s3transfer==0.16.0
-    - safetensors==0.7.0
-    - scanpy==1.11.5
-    - scikit-image==0.26.0
-    - scikit-learn==1.8.0
-    - scikit-misc==0.5.2
-    - scipy==1.16.3
-    - scrublet==0.2.3
-    - seaborn==0.13.2
-    - semsql==0.4.0
-    - sentinels==1.1.1
-    - session-info2==0.3
-    - session_info==1.0.1
-    - setuptools==80.9.0
-    - snakemake==9.14.5
-    - sniffio==1.3.1
-    - snowballstemmer==3.0.1
-    - sortedcontainers==2.4.0
-    - soupsieve==2.8.1
-    - spacy==3.8.11
-    - spacy-legacy==3.0.12
-    - spacy-loggers==1.0.5
-    - sparqlslurper==0.5.1
-    - sphinx-click==6.2.0
-    - sphinxcontrib-applehelp==2.0.0
-    - sphinxcontrib-devhelp==2.0.0
-    - sphinxcontrib-htmlhelp==2.1.0
-    - sphinxcontrib-jsmath==1.0.1
-    - sphinxcontrib-qthelp==2.0.0
-    - sphinxcontrib-serializinghtml==2.0.0
-    - srsly==2.5.2
-    - sssom==0.4.18
-    - sssom-schema==1.1.0a3
-    - stack-data==0.6.3
-    - starlette==0.50.0
-    - statsmodels==0.14.6
-    - stdlib-list==0.12.0
-    - sympy==1.14.0
-    - templateflow==25.1.1
-    - tenacity==9.1.2
-    - terminado==0.18.1
-    - text-unidecode==1.3
-    - texttable==1.7.0
-    - thinc==8.3.10
-    - threadpoolctl==3.6.0
-    - tifffile==2025.12.20
-    - tinycss2==1.4.0
-    - tokenizers==0.22.1
-    - toml==0.10.2
-    - toolz==1.1.0
-    - torch==2.9.1
-    - tornado==6.5.4
-    - tqdm==4.67.1
-    - transformers==4.57.3
-    - typer==0.15.4
-    - tzlocal==5.3.1
-    - ujson==5.11.0
-    - umap-learn==0.5.9.post2
-    - universal_pathlib==0.3.7
-    - uri-template==1.3.0
-    - url-normalize==2.2.1
-    - urllib3==1.26.20
-    - uvicorn==0.40.0
-    - uvloop==0.22.1
-    - validators==0.35.0
-    - virtualenv==20.35.4
-    - wasabi==1.1.3
-    - watchdog==6.0.0
-    - watchfiles==1.1.1
-    - wcwidth==0.2.14
-    - weasel==0.4.3
-    - webcolors==25.10.0
-    - webencodings==0.5.1
-    - websocket-client==1.9.0
-    - websockets==10.4
-    - widgetsnbextension==4.0.15
-    - xarray==2025.12.0
-    - yarl==1.22.0
-    - zarr==3.1.5
-    - zipp==3.23.0
-
-prefix: "/Users/poldrack/micromamba/envs/bettercode"

From 73376eed091de382bc713dc175db5c0b3adab5d9 Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sun, 28 Dec 2025 07:56:10 -0800
Subject: [PATCH 4/8] move modules into scripts to avoid having to import
 entire local package

---
 .../scripts/compute_correlation.py            | 10 +++--
 .../snakemake_workflow/scripts/filter_data.py |  7 ++--
 .../scripts/generate_heatmap.py               | 40 +++++++++++++++++--
 .../snakemake_workflow/scripts/join_data.py   |  9 ++++-
 4 files changed, 56 insertions(+), 10 deletions(-)

diff --git a/src/bettercode/simple_workflow/snakemake_workflow/scripts/compute_correlation.py b/src/bettercode/simple_workflow/snakemake_workflow/scripts/compute_correlation.py
index b5dcfb0..8c5a9d4 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/scripts/compute_correlation.py
+++ b/src/bettercode/simple_workflow/snakemake_workflow/scripts/compute_correlation.py
@@ -4,9 +4,13 @@
 
 import pandas as pd
 
-from bettercode.simple_workflow.correlation import (
-    compute_correlation_matrix,
-)
+
+def compute_correlation_matrix(
+    df: pd.DataFrame,
+    method: str = "spearman",
+) -> pd.DataFrame:
+    """Compute correlation matrix using the specified method."""
+    return df.corr(method=method)
 
 
 def main():
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/scripts/filter_data.py b/src/bettercode/simple_workflow/snakemake_workflow/scripts/filter_data.py
index 4687b3e..0b820ea 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/scripts/filter_data.py
+++ b/src/bettercode/simple_workflow/snakemake_workflow/scripts/filter_data.py
@@ -4,9 +4,10 @@
 
 import pandas as pd
 
-from bettercode.simple_workflow.filter_data import (
-    filter_numerical_columns,
-)
+
+def filter_numerical_columns(df: pd.DataFrame) -> pd.DataFrame:
+    """Filter a dataframe to keep only numerical columns."""
+    return df.select_dtypes(include=["number"])
 
 
 def main():
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/scripts/generate_heatmap.py b/src/bettercode/simple_workflow/snakemake_workflow/scripts/generate_heatmap.py
index 91d0cb1..a170db6 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/scripts/generate_heatmap.py
+++ b/src/bettercode/simple_workflow/snakemake_workflow/scripts/generate_heatmap.py
@@ -2,11 +2,45 @@
 
 from pathlib import Path
 
+import matplotlib.pyplot as plt
 import pandas as pd
+import seaborn as sns
 
-from bettercode.simple_workflow.visualization import (
-    generate_clustered_heatmap,
-)
+
+def generate_clustered_heatmap(
+    corr_matrix: pd.DataFrame,
+    output_path: Path | None = None,
+    figsize: tuple[int, int] = (8, 10),
+    cmap: str = "coolwarm",
+    vmin: float = -1.0,
+    vmax: float = 1.0,
+) -> sns.matrix.ClusterGrid:
+    """Generate a clustered heatmap from a correlation matrix."""
+    # Create clustered heatmap
+    g = sns.clustermap(
+        corr_matrix,
+        cmap=cmap,
+        vmin=vmin,
+        vmax=vmax,
+        figsize=figsize,
+        dendrogram_ratio=(0.1, 0.1),
+        cbar_pos=(0.02, 0.8, 0.03, 0.15),
+        xticklabels=False,
+        yticklabels=True,
+    )
+
+    # Set y-axis label font size
+    plt.setp(g.ax_heatmap.get_yticklabels(), rotation=0, fontsize=3)
+
+    # Set title
+    g.fig.suptitle("Clustered Correlation Heatmap (Spearman)", y=1.02, fontsize=14)
+
+    # Save if output path provided
+    if output_path is not None:
+        output_path.parent.mkdir(parents=True, exist_ok=True)
+        g.savefig(output_path, dpi=300, bbox_inches="tight")
+
+    return g
 
 
 def main():
diff --git a/src/bettercode/simple_workflow/snakemake_workflow/scripts/join_data.py b/src/bettercode/simple_workflow/snakemake_workflow/scripts/join_data.py
index ba596d8..a5915ed 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/scripts/join_data.py
+++ b/src/bettercode/simple_workflow/snakemake_workflow/scripts/join_data.py
@@ -4,7 +4,14 @@
 
 import pandas as pd
 
-from bettercode.simple_workflow.join_data import join_dataframes
+
+def join_dataframes(
+    df1: pd.DataFrame,
+    df2: pd.DataFrame,
+    how: str = "inner",
+) -> pd.DataFrame:
+    """Join two dataframes based on their index."""
+    return df1.join(df2, how=how, lsuffix="_mv", rsuffix="_demo")
 
 
 def main():

From dd9a359a379c4ae5d0d6eb17658d6061d137729d Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sun, 28 Dec 2025 07:56:46 -0800
Subject: [PATCH 5/8] initial add

---
 .../simple_workflow/snakemake_workflow/envs/simple.yml    | 8 ++++++++
 1 file changed, 8 insertions(+)
 create mode 100644 src/bettercode/simple_workflow/snakemake_workflow/envs/simple.yml

diff --git a/src/bettercode/simple_workflow/snakemake_workflow/envs/simple.yml b/src/bettercode/simple_workflow/snakemake_workflow/envs/simple.yml
new file mode 100644
index 0000000..cab47b5
--- /dev/null
+++ b/src/bettercode/simple_workflow/snakemake_workflow/envs/simple.yml
@@ -0,0 +1,8 @@
+name: bettercode
+channels:
+  - conda-forge
+dependencies:
+  - numpy=2.4.0
+  - pandas=2.3.3
+  - matplotlib==3.10.8
+  - seaborn==0.13.2

From 5576d64785dcfafcc1e91b40d0e2c96330d2e807 Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sun, 28 Dec 2025 08:53:04 -0800
Subject: [PATCH 6/8] fix imports

---
 book/workflows.md | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/book/workflows.md b/book/workflows.md
index a3c7591..f57c758 100644
--- a/book/workflows.md
+++ b/book/workflows.md
@@ -505,6 +505,18 @@ total                              5
 
 Similarly, Snakemake will rerun the workflow if any of the scripts used to run the workflow are modified.  However, it's important to note that it will not identify changes in the modules that are imported.  In that case you would need to rerun the workflow in order to re-execute the relevant steps.
 
+#### Reproducible environments with Conda
+
+after installing miniconda:
+
+
+```bash
+conda create -c conda-forge -c bioconda -c nodefaults -n bettercode snakemake
+conda activate bettercode
+pip install -e .
+```
+
+
 ## Scaling to a complex workflow
 
 We now turn to a more realistic and complex scientific data analysis workflow. For this example I will use an analysis of single-cell RNA-sequencing data to determine how gene expression in immune system cells changes with age. This analysis will utilize a [large openly available dataset](https://cellxgene.cziscience.com/collections/dde06e0f-ab3b-46be-96a2-a8082383c4a1) that includes data from 982 people comprising about 1.3 million peripheral blood mononuclear cells (i.e. white blood cells) for about 35K transcripts.  I chose this particular example for several reasons:

From 085eee40b0dd1815cc77c80cde3ba51981d86eab Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Sun, 28 Dec 2025 09:37:36 -0800
Subject: [PATCH 7/8] clean up older conda init

---
 src/bettercode/simple_workflow/snakemake_workflow/Snakefile | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/bettercode/simple_workflow/snakemake_workflow/Snakefile b/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
index 8192a44..bcdefde 100644
--- a/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
+++ b/src/bettercode/simple_workflow/snakemake_workflow/Snakefile
@@ -24,8 +24,6 @@ from snakemake.utils import min_version
 
 min_version("8.0")
 
-# Initialize conda for non-interactive shells (if available)
-shell.prefix("[ -f ~/miniconda3/etc/profile.d/conda.sh ] && source ~/miniconda3/etc/profile.d/conda.sh; ")
 
 # Load configuration
 configfile: "config/config.yaml"

From d0bd54b72a152a90726a242d6eb2ade00481e31a Mon Sep 17 00:00:00 2001
From: Russell Poldrack <poldrack@gmail.com>
Date: Mon, 29 Dec 2025 10:18:30 -0800
Subject: [PATCH 8/8] rebuilt venv

---
 .dockerignore     |   41 +
 docker/Dockerfile |   73 ++
 docker/Makefile   |    7 +
 docker/README.md  |   26 +
 uv.lock           | 2282 ++++++++++++++++++++++++++++++++++++++++++++-
 5 files changed, 2419 insertions(+), 10 deletions(-)
 create mode 100644 .dockerignore
 create mode 100644 docker/Dockerfile
 create mode 100644 docker/Makefile
 create mode 100644 docker/README.md

diff --git a/.dockerignore b/.dockerignore
new file mode 100644
index 0000000..34e3900
--- /dev/null
+++ b/.dockerignore
@@ -0,0 +1,41 @@
+# Git
+.git
+.gitignore
+
+# Python
+__pycache__
+*.py[cod]
+*$py.class
+*.so
+.Python
+.venv
+venv
+ENV
+
+# Build artifacts
+_build
+*.egg-info
+dist
+build
+
+# IDE
+.idea
+.vscode
+*.swp
+*.swo
+
+# Jupyter
+.ipynb_checkpoints
+
+# OS
+.DS_Store
+Thumbs.db
+
+# Docker (keep Dockerfile accessible)
+docker/Makefile
+docker/README.md
+
+# Misc
+*.log
+.env
+.env.*
diff --git a/docker/Dockerfile b/docker/Dockerfile
new file mode 100644
index 0000000..19a7d4f
--- /dev/null
+++ b/docker/Dockerfile
@@ -0,0 +1,73 @@
+# Dockerfile for BetterCodeBetterScience
+# Builds an image with all dependencies for running the code examples
+
+FROM python:3.12-slim-bookworm
+
+LABEL maintainer="Russell Poldrack"
+LABEL description="Container for BetterCodeBetterScience book code examples"
+
+# Prevent interactive prompts during package installation
+ENV DEBIAN_FRONTEND=noninteractive
+
+# Install system dependencies
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    # Build essentials
+    build-essential \
+    gcc \
+    g++ \
+    gfortran \
+    # Git for datalad and version control
+    git \
+    git-annex \
+    # HDF5 for h5py
+    libhdf5-dev \
+    # For scientific packages
+    libopenblas-dev \
+    liblapack-dev \
+    # For igraph/leidenalg
+    libigraph-dev \
+    # For image processing
+    libjpeg-dev \
+    libpng-dev \
+    # For SSL/networking
+    libssl-dev \
+    libcurl4-openssl-dev \
+    # For XML parsing
+    libxml2-dev \
+    libxslt1-dev \
+    # R and dependencies for rpy2
+    r-base \
+    r-base-dev \
+    # Misc utilities
+    curl \
+    wget \
+    ca-certificates \
+    && rm -rf /var/lib/apt/lists/*
+
+# Install uv for fast Python package management
+COPY --from=ghcr.io/astral-sh/uv:latest /uv /usr/local/bin/uv
+
+# Set up working directory
+WORKDIR /app
+
+# Copy project files
+COPY pyproject.toml README.md ./
+COPY src/ ./src/
+
+# Create virtual environment and install dependencies
+RUN uv venv /app/.venv
+ENV VIRTUAL_ENV=/app/.venv
+ENV PATH="/app/.venv/bin:$PATH"
+
+# Install the project and all dependencies
+RUN uv pip install -e .
+
+# Copy remaining project files
+COPY book/ ./book/
+COPY tests/ ./tests/
+COPY data/ ./data/
+COPY scripts/ ./scripts/
+COPY myst.yml ./
+
+# Set default command
+CMD ["python", "--version"]
diff --git a/docker/Makefile b/docker/Makefile
new file mode 100644
index 0000000..d25af86
--- /dev/null
+++ b/docker/Makefile
@@ -0,0 +1,7 @@
+# Run from project root: make -f docker/Makefile build
+build:
+	docker build -f docker/Dockerfile -t bettercode .
+
+# Or run from docker directory: make build-from-here
+build-from-here:
+	docker build -f Dockerfile -t bettercode ..
diff --git a/docker/README.md b/docker/README.md
new file mode 100644
index 0000000..bfa5ef1
--- /dev/null
+++ b/docker/README.md
@@ -0,0 +1,26 @@
+# Docker for BetterCodeBetterScience
+
+## Building the image
+
+From the repository root:
+
+```bash
+docker build -f docker/Dockerfile -t bettercode .
+```
+
+## Running the container
+
+Interactive shell:
+```bash
+docker run -it bettercode /bin/bash
+```
+
+Run tests:
+```bash
+docker run bettercode pytest
+```
+
+Mount local data directory:
+```bash
+docker run -v /path/to/local/data:/data bettercode python script.py
+```
diff --git a/uv.lock b/uv.lock
index bc7755a..5192598 100644
--- a/uv.lock
+++ b/uv.lock
@@ -1,6 +1,11 @@
 version = 1
 revision = 3
-requires-python = "==3.12.*"
+requires-python = ">=3.12"
+resolution-markers = [
+    "python_full_version >= '3.14'",
+    "python_full_version == '3.13.*'",
+    "python_full_version < '3.13'",
+]
 
 [[package]]
 name = "accelerate"
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