From 83f41e636a3b24226ce7d36acfe1ac4b371bf2b0 Mon Sep 17 00:00:00 2001
From: Vineet Bansal <vineetbansal@protonmail.com>
Date: Fri, 31 Oct 2025 12:03:39 -0400
Subject: [PATCH 1/3] packaging dbs with the wrapper

---
 CMakeLists.txt             | 12 ++++++++++++
 src/pyphreeqc/interface.py |  8 +++++++-
 tests/test_phreeqc.py      | 16 +++++++++++-----
 3 files changed, 30 insertions(+), 6 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index ee5b8d3..f936943 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -24,6 +24,18 @@ add_subdirectory(${IPHREEQC_DIR} ${IPHREEQC_BUILD_DIR})
 set_target_properties(IPhreeqc PROPERTIES POSITION_INDEPENDENT_CODE ON)
 # -------------------------------------------------------
 
+# -------------------------------------------------------
+# IPhreeqc databases
+# -------------------------------------------------------
+# Till we find a way to extract artifacts from IPhreeqc's install folder
+# through scikit-build-core, we define a COMPONENT that allows us to
+# copy the database files.
+set(IPHREEQC_DATABASE_DIR   ${IPHREEQC_BASE}/database)
+install(DIRECTORY
+      "${IPHREEQC_DATABASE_DIR}"
+      DESTINATION pyphreeqc COMPONENT iphreeqc_database)
+# -------------------------------------------------------
+
 include_directories(${IPHREEQC_INCLUDE_DIRS})
 
 pybind11_add_module(_bindings src/bindings.cpp)
diff --git a/src/pyphreeqc/interface.py b/src/pyphreeqc/interface.py
index 5a741f2..bec1286 100644
--- a/src/pyphreeqc/interface.py
+++ b/src/pyphreeqc/interface.py
@@ -1,4 +1,5 @@
 from typing import Any
+from pathlib import Path
 from pyphreeqc._bindings import PyVar, PY_VAR_TYPE, PY_VRESULT, PyIPhreeqc
 
 IPhreeqc = PyIPhreeqc
@@ -52,8 +53,13 @@ def value(self, value) -> None:
 
 
 class Phreeqc:
-    def __init__(self):
+    def __init__(self, database: str = "phreeqc.dat", database_directory: Path | None = None):
         self._ext = PyIPhreeqc()
+
+        if database_directory is None:
+            database_directory = Path(__file__).parent / "database"
+        self._ext.load_database(str(database_directory / database))
+
         # TODO: Is VAR the common denominator for most operations?
         # Here we create one and modify it in operations instead of having
         # the caller create new VARs per operation.
diff --git a/tests/test_phreeqc.py b/tests/test_phreeqc.py
index 0ab9ecd..057c61e 100644
--- a/tests/test_phreeqc.py
+++ b/tests/test_phreeqc.py
@@ -3,15 +3,21 @@
 from pyphreeqc.interface import Phreeqc
 
 
-def test_load_database():
-    phreeqc = Phreeqc()
-    phreeqc.load_database(str(Path(__file__).parent / "phreeqc.dat"))
+def test_load_database_internal():
+    # `phreeqc.dat` is included with the package, so we don't need to specify
+    # `database_directory`.
+    phreeqc = Phreeqc(database="phreeqc.dat")
+
+
+def test_load_database_external():
+    # We can always load an external database by specifying
+    # `database_directory`.
+    phreeqc = Phreeqc(database="phreeqc.dat", database_directory=Path(__file__).parent)
 
 
 def test_run():
     # TODO: Break this down into individual tests
-    phreeqc = Phreeqc()
-    phreeqc.load_database(str(Path(__file__).parent / "phreeqc.dat"))
+    phreeqc = Phreeqc("phreeqc.dat")
 
     phreeqc.run_string("""
         TITLE Example 11.--Transport and ion exchange.

From 0bc9a8274931dc03a7da1aaa97ef3753e013d1ca Mon Sep 17 00:00:00 2001
From: Vineet Bansal <vineetbansal@protonmail.com>
Date: Fri, 31 Oct 2025 12:04:28 -0400
Subject: [PATCH 2/3] installing in regular mode, not dev

---
 .github/workflows/test_unpinned_deps.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test_unpinned_deps.yml b/.github/workflows/test_unpinned_deps.yml
index 25f9c2a..4c212e6 100644
--- a/.github/workflows/test_unpinned_deps.yml
+++ b/.github/workflows/test_unpinned_deps.yml
@@ -30,7 +30,7 @@ jobs:
 
     - name: Install package with dev deps
       run: |
-        uv pip install -e .[dev]
+        uv pip install .[dev]
         uv pip freeze
 
     - name: Pytest

From e06a21a31376b54d3eaa76771767f2c5a5b1aad3 Mon Sep 17 00:00:00 2001
From: Vineet Bansal <vineetbansal@protonmail.com>
Date: Fri, 31 Oct 2025 14:06:00 -0400
Subject: [PATCH 3/3] no-project for uv run

---
 .github/workflows/test_unpinned_deps.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test_unpinned_deps.yml b/.github/workflows/test_unpinned_deps.yml
index 4c212e6..4013efa 100644
--- a/.github/workflows/test_unpinned_deps.yml
+++ b/.github/workflows/test_unpinned_deps.yml
@@ -35,4 +35,4 @@ jobs:
 
     - name: Pytest
       run: |
-        uv run python -m pytest
+        uv run --no-project python -m pytest