From 3bc9e3889d46401019941ec0a2276165cbef1a8c Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Wed, 26 Jun 2024 09:59:18 -0700 Subject: [PATCH] Switch to src layout. --- pyproject.toml | 4 ++-- {custodian => src/custodian}/__init__.py | 0 {custodian => src/custodian}/ansible/__init__.py | 0 {custodian => src/custodian}/ansible/actions.py | 0 {custodian => src/custodian}/ansible/interpreter.py | 0 {custodian => src/custodian}/cli/__init__.py | 0 {custodian => src/custodian}/cli/converge_geometry.py | 0 {custodian => src/custodian}/cli/converge_kpoints.py | 0 {custodian => src/custodian}/cli/cstdn.py | 0 {custodian => src/custodian}/cli/run_nwchem.py | 0 {custodian => src/custodian}/cli/run_vasp.py | 0 {custodian => src/custodian}/cp2k/__init__.py | 0 {custodian => src/custodian}/cp2k/handlers.py | 0 {custodian => src/custodian}/cp2k/interpreter.py | 0 {custodian => src/custodian}/cp2k/jobs.py | 0 {custodian => src/custodian}/cp2k/utils.py | 0 {custodian => src/custodian}/cp2k/validators.py | 0 {custodian => src/custodian}/custodian.py | 0 {custodian => src/custodian}/feff/__init__.py | 0 {custodian => src/custodian}/feff/handlers.py | 0 {custodian => src/custodian}/feff/interpreter.py | 0 {custodian => src/custodian}/feff/jobs.py | 0 {custodian => src/custodian}/gaussian/__init__.py | 0 {custodian => src/custodian}/gaussian/handlers.py | 0 {custodian => src/custodian}/gaussian/jobs.py | 0 {custodian => src/custodian}/lobster/__init__.py | 0 {custodian => src/custodian}/lobster/handlers.py | 0 {custodian => src/custodian}/lobster/jobs.py | 0 {custodian => src/custodian}/nwchem/__init__.py | 0 {custodian => src/custodian}/nwchem/handlers.py | 0 {custodian => src/custodian}/nwchem/jobs.py | 0 {custodian => src/custodian}/qchem/__init__.py | 0 {custodian => src/custodian}/qchem/handlers.py | 0 {custodian => src/custodian}/qchem/jobs.py | 0 {custodian => src/custodian}/qchem/utils.py | 0 {custodian => src/custodian}/utils.py | 0 {custodian => src/custodian}/vasp/__init__.py | 0 {custodian => src/custodian}/vasp/handlers.py | 0 {custodian => src/custodian}/vasp/interpreter.py | 0 {custodian => src/custodian}/vasp/io.py | 0 {custodian => src/custodian}/vasp/jobs.py | 0 {custodian => src/custodian}/vasp/utils.py | 0 {custodian => src/custodian}/vasp/validators.py | 0 tasks.py | 2 +- 44 files changed, 3 insertions(+), 3 deletions(-) rename {custodian => src/custodian}/__init__.py (100%) rename {custodian => src/custodian}/ansible/__init__.py (100%) rename {custodian => src/custodian}/ansible/actions.py (100%) rename {custodian => src/custodian}/ansible/interpreter.py (100%) rename {custodian => src/custodian}/cli/__init__.py (100%) rename {custodian => src/custodian}/cli/converge_geometry.py (100%) rename {custodian => src/custodian}/cli/converge_kpoints.py (100%) rename {custodian => src/custodian}/cli/cstdn.py (100%) rename {custodian => src/custodian}/cli/run_nwchem.py (100%) rename {custodian => src/custodian}/cli/run_vasp.py (100%) rename {custodian => src/custodian}/cp2k/__init__.py (100%) rename {custodian => src/custodian}/cp2k/handlers.py (100%) rename {custodian => src/custodian}/cp2k/interpreter.py (100%) rename {custodian => src/custodian}/cp2k/jobs.py (100%) rename {custodian => src/custodian}/cp2k/utils.py (100%) rename {custodian => src/custodian}/cp2k/validators.py (100%) rename {custodian => src/custodian}/custodian.py (100%) rename {custodian => src/custodian}/feff/__init__.py (100%) rename {custodian => src/custodian}/feff/handlers.py (100%) rename {custodian => src/custodian}/feff/interpreter.py (100%) rename {custodian => src/custodian}/feff/jobs.py (100%) rename {custodian => src/custodian}/gaussian/__init__.py (100%) rename {custodian => src/custodian}/gaussian/handlers.py (100%) rename {custodian => src/custodian}/gaussian/jobs.py (100%) rename {custodian => src/custodian}/lobster/__init__.py (100%) rename {custodian => src/custodian}/lobster/handlers.py (100%) rename {custodian => src/custodian}/lobster/jobs.py (100%) rename {custodian => src/custodian}/nwchem/__init__.py (100%) rename {custodian => src/custodian}/nwchem/handlers.py (100%) rename {custodian => src/custodian}/nwchem/jobs.py (100%) rename {custodian => src/custodian}/qchem/__init__.py (100%) rename {custodian => src/custodian}/qchem/handlers.py (100%) rename {custodian => src/custodian}/qchem/jobs.py (100%) rename {custodian => src/custodian}/qchem/utils.py (100%) rename {custodian => src/custodian}/utils.py (100%) rename {custodian => src/custodian}/vasp/__init__.py (100%) rename {custodian => src/custodian}/vasp/handlers.py (100%) rename {custodian => src/custodian}/vasp/interpreter.py (100%) rename {custodian => src/custodian}/vasp/io.py (100%) rename {custodian => src/custodian}/vasp/jobs.py (100%) rename {custodian => src/custodian}/vasp/utils.py (100%) rename {custodian => src/custodian}/vasp/validators.py (100%) diff --git a/pyproject.toml b/pyproject.toml index 35788f6ae..5daa6fd48 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -57,8 +57,8 @@ Repo = "https://github.com/materialsproject/custodian" Package = "https://pypi.org/project/custodian" [tool.setuptools.packages.find] -include = ["custodian*"] -exclude = ["*.tests", "*.tests.*"] +where = ["src"] +include = ["custodian"] [tool.ruff] target-version = "py311" diff --git a/custodian/__init__.py b/src/custodian/__init__.py similarity index 100% rename from custodian/__init__.py rename to src/custodian/__init__.py diff --git a/custodian/ansible/__init__.py b/src/custodian/ansible/__init__.py similarity index 100% rename from custodian/ansible/__init__.py rename to src/custodian/ansible/__init__.py diff --git a/custodian/ansible/actions.py b/src/custodian/ansible/actions.py similarity index 100% rename from custodian/ansible/actions.py rename to src/custodian/ansible/actions.py diff --git a/custodian/ansible/interpreter.py b/src/custodian/ansible/interpreter.py similarity index 100% rename from custodian/ansible/interpreter.py rename to src/custodian/ansible/interpreter.py diff --git a/custodian/cli/__init__.py b/src/custodian/cli/__init__.py similarity index 100% rename from custodian/cli/__init__.py rename to src/custodian/cli/__init__.py diff --git a/custodian/cli/converge_geometry.py b/src/custodian/cli/converge_geometry.py similarity index 100% rename from custodian/cli/converge_geometry.py rename to src/custodian/cli/converge_geometry.py diff --git a/custodian/cli/converge_kpoints.py b/src/custodian/cli/converge_kpoints.py similarity index 100% rename from custodian/cli/converge_kpoints.py rename to src/custodian/cli/converge_kpoints.py diff --git a/custodian/cli/cstdn.py b/src/custodian/cli/cstdn.py similarity index 100% rename from custodian/cli/cstdn.py rename to src/custodian/cli/cstdn.py diff --git a/custodian/cli/run_nwchem.py b/src/custodian/cli/run_nwchem.py similarity index 100% rename from custodian/cli/run_nwchem.py rename to src/custodian/cli/run_nwchem.py diff --git a/custodian/cli/run_vasp.py b/src/custodian/cli/run_vasp.py similarity index 100% rename from custodian/cli/run_vasp.py rename to src/custodian/cli/run_vasp.py diff --git a/custodian/cp2k/__init__.py b/src/custodian/cp2k/__init__.py similarity index 100% rename from custodian/cp2k/__init__.py rename to src/custodian/cp2k/__init__.py diff --git a/custodian/cp2k/handlers.py b/src/custodian/cp2k/handlers.py similarity index 100% rename from custodian/cp2k/handlers.py rename to src/custodian/cp2k/handlers.py diff --git a/custodian/cp2k/interpreter.py b/src/custodian/cp2k/interpreter.py similarity index 100% rename from custodian/cp2k/interpreter.py rename to src/custodian/cp2k/interpreter.py diff --git a/custodian/cp2k/jobs.py b/src/custodian/cp2k/jobs.py similarity index 100% rename from custodian/cp2k/jobs.py rename to src/custodian/cp2k/jobs.py diff --git a/custodian/cp2k/utils.py b/src/custodian/cp2k/utils.py similarity index 100% rename from custodian/cp2k/utils.py rename to src/custodian/cp2k/utils.py diff --git a/custodian/cp2k/validators.py b/src/custodian/cp2k/validators.py similarity index 100% rename from custodian/cp2k/validators.py rename to src/custodian/cp2k/validators.py diff --git a/custodian/custodian.py b/src/custodian/custodian.py similarity index 100% rename from custodian/custodian.py rename to src/custodian/custodian.py diff --git a/custodian/feff/__init__.py b/src/custodian/feff/__init__.py similarity index 100% rename from custodian/feff/__init__.py rename to src/custodian/feff/__init__.py diff --git a/custodian/feff/handlers.py b/src/custodian/feff/handlers.py similarity index 100% rename from custodian/feff/handlers.py rename to src/custodian/feff/handlers.py diff --git a/custodian/feff/interpreter.py b/src/custodian/feff/interpreter.py similarity index 100% rename from custodian/feff/interpreter.py rename to src/custodian/feff/interpreter.py diff --git a/custodian/feff/jobs.py b/src/custodian/feff/jobs.py similarity index 100% rename from custodian/feff/jobs.py rename to src/custodian/feff/jobs.py diff --git a/custodian/gaussian/__init__.py b/src/custodian/gaussian/__init__.py similarity index 100% rename from custodian/gaussian/__init__.py rename to src/custodian/gaussian/__init__.py diff --git a/custodian/gaussian/handlers.py b/src/custodian/gaussian/handlers.py similarity index 100% rename from custodian/gaussian/handlers.py rename to src/custodian/gaussian/handlers.py diff --git a/custodian/gaussian/jobs.py b/src/custodian/gaussian/jobs.py similarity index 100% rename from custodian/gaussian/jobs.py rename to src/custodian/gaussian/jobs.py diff --git a/custodian/lobster/__init__.py b/src/custodian/lobster/__init__.py similarity index 100% rename from custodian/lobster/__init__.py rename to src/custodian/lobster/__init__.py diff --git a/custodian/lobster/handlers.py b/src/custodian/lobster/handlers.py similarity index 100% rename from custodian/lobster/handlers.py rename to src/custodian/lobster/handlers.py diff --git a/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py similarity index 100% rename from custodian/lobster/jobs.py rename to src/custodian/lobster/jobs.py diff --git a/custodian/nwchem/__init__.py b/src/custodian/nwchem/__init__.py similarity index 100% rename from custodian/nwchem/__init__.py rename to src/custodian/nwchem/__init__.py diff --git a/custodian/nwchem/handlers.py b/src/custodian/nwchem/handlers.py similarity index 100% rename from custodian/nwchem/handlers.py rename to src/custodian/nwchem/handlers.py diff --git a/custodian/nwchem/jobs.py b/src/custodian/nwchem/jobs.py similarity index 100% rename from custodian/nwchem/jobs.py rename to src/custodian/nwchem/jobs.py diff --git a/custodian/qchem/__init__.py b/src/custodian/qchem/__init__.py similarity index 100% rename from custodian/qchem/__init__.py rename to src/custodian/qchem/__init__.py diff --git a/custodian/qchem/handlers.py b/src/custodian/qchem/handlers.py similarity index 100% rename from custodian/qchem/handlers.py rename to src/custodian/qchem/handlers.py diff --git a/custodian/qchem/jobs.py b/src/custodian/qchem/jobs.py similarity index 100% rename from custodian/qchem/jobs.py rename to src/custodian/qchem/jobs.py diff --git a/custodian/qchem/utils.py b/src/custodian/qchem/utils.py similarity index 100% rename from custodian/qchem/utils.py rename to src/custodian/qchem/utils.py diff --git a/custodian/utils.py b/src/custodian/utils.py similarity index 100% rename from custodian/utils.py rename to src/custodian/utils.py diff --git a/custodian/vasp/__init__.py b/src/custodian/vasp/__init__.py similarity index 100% rename from custodian/vasp/__init__.py rename to src/custodian/vasp/__init__.py diff --git a/custodian/vasp/handlers.py b/src/custodian/vasp/handlers.py similarity index 100% rename from custodian/vasp/handlers.py rename to src/custodian/vasp/handlers.py diff --git a/custodian/vasp/interpreter.py b/src/custodian/vasp/interpreter.py similarity index 100% rename from custodian/vasp/interpreter.py rename to src/custodian/vasp/interpreter.py diff --git a/custodian/vasp/io.py b/src/custodian/vasp/io.py similarity index 100% rename from custodian/vasp/io.py rename to src/custodian/vasp/io.py diff --git a/custodian/vasp/jobs.py b/src/custodian/vasp/jobs.py similarity index 100% rename from custodian/vasp/jobs.py rename to src/custodian/vasp/jobs.py diff --git a/custodian/vasp/utils.py b/src/custodian/vasp/utils.py similarity index 100% rename from custodian/vasp/utils.py rename to src/custodian/vasp/utils.py diff --git a/custodian/vasp/validators.py b/src/custodian/vasp/validators.py similarity index 100% rename from custodian/vasp/validators.py rename to src/custodian/vasp/validators.py diff --git a/tasks.py b/tasks.py index e8ba73255..c6b635351 100644 --- a/tasks.py +++ b/tasks.py @@ -21,7 +21,7 @@ def make_doc(ctx) -> None: with cd("docs"): ctx.run("touch index.rst") ctx.run("rm custodian.*.rst", warn=True) - ctx.run("sphinx-apidoc --separate -P -M -d 7 -o . -f ../custodian ../**/tests/*") + ctx.run("sphinx-apidoc --separate -P -M -d 7 -o . -f ../src/custodian") ctx.run("sphinx-build -M markdown . .") ctx.run("rm *.rst", warn=True) ctx.run("cp markdown/custodian*.md .")