pypsbuilder 2.6.5__tar.gz → 2.6.7__tar.gz

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/.gitignore

@@ -64,3 +64,6 @@ target/
 
 # venv
 .venv/
+
+# uv lockfile (not committed for library project)
+uv.lock

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/.pre-commit-config.yaml

@@ -1,4 +1,4 @@
-default_stages: [commit, push]
+default_stages: [pre-commit, pre-push]
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
     rev: v0.16.4

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/CHANGELOG.md

@@ -1,7 +1,16 @@
 # Changelog
 All notable pypsbuilder changes.
 
-## [2.6.5] - master
+## [2.6.7] - 2026-08-29
+### Added
+ - `tcinit` now prompts for the P-T range (`[pmin, pmax, tmin, tmax]`), used to set the generated scriptfile's `diagramPT`/`calcP`/`calcT` lines
+ - `tcinit` creates the destination directory automatically when it doesn't exist yet but its parent does
+
+## [2.6.6] - 2026-08-29
+### Fixed
+ - project extra jupyter renamed to lab
+
+ ## [2.6.5] - 2026-08-29
 ### Added
  - `Import from JSON` menu item in ptbuilder/txbuilder/pxbuilder to batch-import invariant points and univariant lines JSON
  - THERMOCALC 3.51 support in `tcinit`

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/CONTRIBUTING.md

@@ -52,7 +52,7 @@ Ready to contribute? Here's how to set up `pypsbuilder` for local development.
 
 2. Set up a development environment with [uv](https://docs.astral.sh/uv/) and create a branch for local development. See the "Contributing / development install" section in [README.md](README.md) for the full command reference (running tests, formatting/linting with ruff, pre-commit hooks).
 ```
-    $ uv sync --extra pyqt6 --extra jupyter --extra tests --extra docs --group dev
+    $ uv sync --group dev
     $ git checkout -b name-of-your-bugfix-or-feature
 ```
    Now you can make your changes locally.

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.5
 Name: pypsbuilder
-Version: 2.6.5
+Version: 2.6.7
 Summary: THERMOCALC front-end for constructing and analyzing PT pseudosections
 Project-URL: Homepage, https://github.com/ondrolexa/pypsbuilder
 Project-URL: Documentation, https://pypsbuilder.readthedocs.io
@@ -52,8 +52,8 @@ Provides-Extra: docs
 Requires-Dist: sphinx; extra == 'docs'
 Requires-Dist: sphinx-mdinclude; extra == 'docs'
 Requires-Dist: sphinx-rtd-theme; extra == 'docs'
-Provides-Extra: jupyter
-Requires-Dist: jupyterlab; extra == 'jupyter'
+Provides-Extra: lab
+Requires-Dist: jupyterlab; extra == 'lab'
 Provides-Extra: pyqt5
 Requires-Dist: pyqt5; extra == 'pyqt5'
 Provides-Extra: pyqt6
@@ -83,9 +83,9 @@ Create an isolated environment and install **pypsbuilder** into it. **You should
     uv venv
     uv pip install pypsbuilder[pyqt6]
 
-JupyterLab could also be installed providing the `jupyter` option:
+JupyterLab could also be installed providing the `lab` option:
 
-    uv pip install pypsbuilder[pyqt6,jupyter]
+    uv pip install pypsbuilder[pyqt6,lab]
 
 ### Using pip and venv
 
@@ -116,9 +116,9 @@ and install **pypsbuilder** using pip within the environment. **You should choos
 
     pip install pypsbuilder[pyqt6]
 
-JupyterLab could also be installed providing the `jupyter` option:
+JupyterLab could also be installed providing the `lab` option:
 
-    pip install pypsbuilder[pyqt6,jupyter]
+    pip install pypsbuilder[pyqt6,lab]
 
 ## I'm using conda or mamba to manage environments
 

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/README.md

@@ -18,9 +18,9 @@ Create an isolated environment and install **pypsbuilder** into it. **You should
     uv venv
     uv pip install pypsbuilder[pyqt6]
 
-JupyterLab could also be installed providing the `jupyter` option:
+JupyterLab could also be installed providing the `lab` option:
 
-    uv pip install pypsbuilder[pyqt6,jupyter]
+    uv pip install pypsbuilder[pyqt6,lab]
 
 ### Using pip and venv
 
@@ -51,9 +51,9 @@ and install **pypsbuilder** using pip within the environment. **You should choos
 
     pip install pypsbuilder[pyqt6]
 
-JupyterLab could also be installed providing the `jupyter` option:
+JupyterLab could also be installed providing the `lab` option:
 
-    pip install pypsbuilder[pyqt6,jupyter]
+    pip install pypsbuilder[pyqt6,lab]
 
 ## I'm using conda or mamba to manage environments
 

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/docs/psbuilders-tutorial.rst

@@ -65,18 +65,23 @@ Using tcinit to setup working directory
 ---------------------------------------
 
 For TC3.5 you can use the ``tcinit`` command to initialize a working
-directory. Run it in an empty directory and answer the prompts::
+directory. Run it and answer the prompts::
 
 		$ tcinit
 
-It downloads THERMOCALC 3.51 for your platform (Linux, Windows or macOS) and
-lets you choose one of four bundled datasets/a-x files: ``metapelite``,
-``metabasite``, ``igg25`` (igneous, White et al. 2025 update) or ``igw24``
-(igneous, Weller et al. 2024). The chosen dataset, a-x file, starting
-guesses and preferences file are written into the project directory,
-already tagged with the ``%{PSBGUESS-...}``, ``%{PSBCALC-...}`` and
-``%{PSBBULK-...}`` blocks described above, so the resulting scriptfile works
-with ``ptbuilder``/``txbuilder``/``pxbuilder`` out of the box.
+You will be asked for a project directory (defaults to the current
+directory; if it doesn't exist yet but its parent does, it is created for
+you automatically), a project name (max 8 characters), the P-T range to use
+(``[pmin, pmax, tmin, tmax]``, defaulting to ``[1.9, 10.1, 345, 805]`` and
+written into the scriptfile's ``diagramPT``/``calcP``/``calcT`` lines), and
+one of four bundled datasets/a-x files: ``metapelite``, ``metabasite``,
+``igg25`` (igneous, White et al. 2025 update) or ``igw24`` (igneous, Weller
+et al. 2024). It then downloads THERMOCALC 3.51 for your platform (Linux,
+Windows or macOS). The chosen dataset, a-x file, starting guesses and
+preferences file are written into the project directory, already tagged
+with the ``%{PSBGUESS-...}``, ``%{PSBCALC-...}`` and ``%{PSBBULK-...}``
+blocks described above, so the resulting scriptfile works with
+``ptbuilder``/``txbuilder``/``pxbuilder`` out of the box.
 
 
 New P-T pseudosection project

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/pyproject.toml

@@ -34,12 +34,12 @@ dependencies = [
 [project.optional-dependencies]
 pyqt5 = ["pyqt5"]
 pyqt6 = ["pyqt6"]
-jupyter = ["jupyterlab"]
+lab = ["jupyterlab"]
 tests = ["pytest", "pytest-cov"]
 docs = ["sphinx", "sphinx_mdinclude", "sphinx_rtd_theme"]
 
 [dependency-groups]
-dev = ["pypsbuilder[pyqt6,jupyter,tests,docs]", "ruff>=0.6", "pre-commit"]
+dev = ["pypsbuilder[pyqt6,lab,tests,docs]", "ruff>=0.6", "pre-commit"]
 
 [project.urls]
 Homepage = "https://github.com/ondrolexa/pypsbuilder"

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/pypsbuilder/__init__.py

@@ -22,7 +22,7 @@ __all__ = (
     "get_tcapi",
 )
 
-__version__ = "2.6.5"
+__version__ = "2.6.7"
 __author__ = "Ondrej Lexa"
 __copyright__ = "© Ondrej Lexa 2016-2025"
 __email__ = "lexa.ondrej@gmail.com"

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/pypsbuilder/tcinit.py

@@ -47,6 +47,9 @@ def tcprojinit():
                 dir_needed = False
             else:
                 print(f"ERROR: {dest} is not empty...")
+        elif not dest.exists() and dest.parent.is_dir():
+            dest.mkdir()
+            dir_needed = False
         else:
             print(f"ERROR: {dest} is not valid directory...")
 
@@ -71,6 +74,28 @@ def tcprojinit():
         else:
             projname_needed = False
 
+    range_needed = True
+    while range_needed:
+        range_raw = input("Enter [pmin, pmax, tmin, tmax] [1.9, 10.1, 345, 805]: ")
+        if range_raw == "":
+            pmin, pmax, tmin, tmax = 1.9, 10.1, 345, 805
+        else:
+            try:
+                pmin, pmax, tmin, tmax = (
+                    float(v) for v in range_raw.strip("[]").split(",")
+                )
+            except ValueError:
+                print("ERROR: enter four comma-separated numbers")
+                continue
+        if pmax <= pmin:
+            print("ERROR: pmax must be greater than pmin")
+        elif tmax <= tmin:
+            print("ERROR: tmax must be greater than tmin")
+        else:
+            range_needed = False
+
+    pstep = (pmax - pmin) / 2
+
     set_needed = True
     sets = {1: "metapelite", 2: "metabasite", 3: "igg25", 4: "igw24"}
     while set_needed:
@@ -186,7 +211,15 @@ def tcprojinit():
     # create project file
     with open(dest / f"tc-{projname}.txt", "w") as f:
         content = string.Template(tcprj_tmpl).substitute(
-            system=system, project=projname, samecoding=samecoding, guesses=guesses
+            system=system,
+            project=projname,
+            samecoding=samecoding,
+            guesses=guesses,
+            pmin=pmin,
+            pmax=pmax,
+            tmin=tmin,
+            tmax=tmax,
+            step=pstep,
         )[1:]
         f.write(content)
 
@@ -803,18 +836,17 @@ tozero no
 % which conditions
 % ================
 
-diagramPT 2 10 350 800
+diagramPT $pmin $pmax $tmin $tmax
 
 % ================
 % psbuilder blocks
 % ================
 
 %{PSBCALC-BEGIN}
-calcP 11 15 0.08
-calcT 370 425
+calcP $pmin $pmax $step
+calcT $tmin $tmax
 calctatp yes
-with bi g mu q ilm hem
-zeromodeisopleth q
+with *
 %{PSBCALC-END}
 
 % =====================

{pypsbuilder-2.6.5 → pypsbuilder-2.6.7}/pypsbuilder/tests/test_tcinit.py

@@ -115,7 +115,7 @@ def test_tcprojinit_all_platform_dataset_combinations(
 ):
     dest = tmp_path / f"proj_{comp}_{choice}"
     dest.mkdir()
-    inputs = iter([str(dest), "testproj", choice])
+    inputs = iter([str(dest), "testproj", "", choice])
 
     with (
         mock.patch("builtins.input", lambda *a: next(inputs)),
@@ -139,6 +139,11 @@ def test_tcprojinit_all_platform_dataset_combinations(
     assert (dest / f"tc-ds{ds}.txt").read_text() == "fake dataset file content\n"
     assert (dest / f"tc-{system}.txt").read_text() == "fake axfile content\n"
 
+    projfile = (dest / "tc-testproj.txt").read_text()
+    assert "diagramPT 1.9 10.1 345 805" in projfile
+    assert "calcP 1.9 10.1 4.1" in projfile
+    assert "calcT 345 805" in projfile
+
 
 def test_tcprojinit_samecoding_extracted_from_prefix_matched_file(
     tmp_path, synthetic_urls
@@ -148,7 +153,7 @@ def test_tcprojinit_samecoding_extracted_from_prefix_matched_file(
     this session."""
     dest = tmp_path / "proj"
     dest.mkdir()
-    inputs = iter([str(dest), "testproj", "4"])  # igw24
+    inputs = iter([str(dest), "testproj", "", "4"])  # igw24
 
     with (
         mock.patch("builtins.input", lambda *a: next(inputs)),
@@ -169,7 +174,7 @@ def test_tcprojinit_no_samecoding_file_falls_back_to_empty(tmp_path):
     current code falls back to an empty string rather than raising."""
     dest = tmp_path / "proj"
     dest.mkdir()
-    inputs = iter([str(dest), "testproj", "1"])  # metapelite
+    inputs = iter([str(dest), "testproj", "", "1"])  # metapelite
 
     cache = {
         tcinit.exe_urls["linux"]: _exe_zip("tc351-linux-bundle", "tc351lin"),
@@ -192,6 +197,45 @@ def test_tcprojinit_no_samecoding_file_falls_back_to_empty(tmp_path):
     assert projfile.exists()
 
 
+def test_tcprojinit_creates_missing_directory_with_existing_parent(
+    tmp_path, synthetic_urls
+):
+    dest = tmp_path / "newdir"
+    assert not dest.exists()
+    inputs = iter([str(dest), "testproj", "", "1"])
+
+    with (
+        mock.patch("builtins.input", lambda *a: next(inputs)),
+        mock.patch("pypsbuilder.tcinit.platform.system", return_value="Linux"),
+        mock.patch("pypsbuilder.tcinit.urlopen", _fake_urlopen(synthetic_urls)),
+    ):
+        tcinit.tcprojinit()
+
+    assert dest.is_dir()
+    assert (dest / "tc-prefs.txt").exists()
+    assert (dest / "tc-testproj.txt").exists()
+
+
+def test_tcprojinit_rejects_missing_parent_directory(tmp_path, synthetic_urls, capsys):
+    dest = tmp_path / "missing" / "newdir"
+    assert not dest.parent.exists()
+
+    good_dest = tmp_path / "empty_proj"
+    good_dest.mkdir()
+
+    inputs = iter([str(dest), str(good_dest), "testproj", "", "1"])
+
+    with (
+        mock.patch("builtins.input", lambda *a: next(inputs)),
+        mock.patch("pypsbuilder.tcinit.platform.system", return_value="Linux"),
+        mock.patch("pypsbuilder.tcinit.urlopen", _fake_urlopen(synthetic_urls)),
+    ):
+        tcinit.tcprojinit()
+
+    assert "is not valid directory" in capsys.readouterr().out
+    assert (good_dest / "tc-prefs.txt").exists()
+
+
 def test_tcprojinit_rejects_nonempty_directory(tmp_path, synthetic_urls, capsys):
     dest = tmp_path / "proj"
     dest.mkdir()
@@ -200,7 +244,7 @@ def test_tcprojinit_rejects_nonempty_directory(tmp_path, synthetic_urls, capsys)
     good_dest = tmp_path / "empty_proj"
     good_dest.mkdir()
 
-    inputs = iter([str(dest), str(good_dest), "testproj", "1"])
+    inputs = iter([str(dest), str(good_dest), "testproj", "", "1"])
 
     with (
         mock.patch("builtins.input", lambda *a: next(inputs)),
@@ -216,7 +260,7 @@ def test_tcprojinit_rejects_nonempty_directory(tmp_path, synthetic_urls, capsys)
 def test_tcprojinit_default_project_name(tmp_path, synthetic_urls):
     dest = tmp_path / "proj"
     dest.mkdir()
-    inputs = iter([str(dest), "", "1"])  # empty name -> default "project"
+    inputs = iter([str(dest), "", "", "1"])  # empty name -> default "project"
 
     with (
         mock.patch("builtins.input", lambda *a: next(inputs)),
@@ -229,13 +273,46 @@ def test_tcprojinit_default_project_name(tmp_path, synthetic_urls):
     assert "scriptfile project" in (dest / "tc-prefs.txt").read_text()
 
 
+def test_tcprojinit_range_validation_and_retry(tmp_path, synthetic_urls, capsys):
+    dest = tmp_path / "proj"
+    dest.mkdir()
+    inputs = iter(
+        [
+            str(dest),
+            "testproj",
+            "not, a, number, here",  # unparseable -> retry
+            "10, 2, 345, 805",  # pmax <= pmin -> retry
+            "1.9, 10.1, 805, 345",  # tmax <= tmin -> retry
+            "2, 12, 400, 700",  # valid
+            "1",
+        ]
+    )
+
+    with (
+        mock.patch("builtins.input", lambda *a: next(inputs)),
+        mock.patch("pypsbuilder.tcinit.platform.system", return_value="Linux"),
+        mock.patch("pypsbuilder.tcinit.urlopen", _fake_urlopen(synthetic_urls)),
+    ):
+        tcinit.tcprojinit()
+
+    out = capsys.readouterr().out
+    assert "ERROR: enter four comma-separated numbers" in out
+    assert "ERROR: pmax must be greater than pmin" in out
+    assert "ERROR: tmax must be greater than tmin" in out
+
+    projfile = (dest / "tc-testproj.txt").read_text()
+    assert "diagramPT 2.0 12.0 400.0 700.0" in projfile
+    assert "calcP 2.0 12.0 5.0" in projfile
+    assert "calcT 400.0 700.0" in projfile
+
+
 def test_tcprojinit_project_name_sanitization(tmp_path, synthetic_urls):
     dest = tmp_path / "proj"
     dest.mkdir()
     # spaces replaced, non-ascii stripped, then re-entered because
     # "a b" -> "a_b" is valid on first pass (no retry needed here);
     # test a name that's too long first to exercise the retry loop
-    inputs = iter([str(dest), "toolongname123", "short nm", "1"])
+    inputs = iter([str(dest), "toolongname123", "short nm", "", "1"])
 
     with (
         mock.patch("builtins.input", lambda *a: next(inputs)),