rowan-python 3.0.3__tar.gz → 3.0.5__tar.gz

{rowan_python-3.0.3 → rowan_python-3.0.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 3.0.3
+Version: 3.0.5
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues

rowan_python-3.0.5/examples/data/Al_FCC.xyz

@@ -0,0 +1,3 @@
+1
+Lattice="0.0 2.0230 2.0230 2.0230 0.0 2.0230 2.0230 2.0230 0.0" Properties=species:S:1:pos:R:3
+Al   0.00000000   0.00000000   0.00000000

rowan_python-3.0.5/examples/descriptors.py

@@ -0,0 +1,25 @@
+"""
+Calculate molecular descriptors using the Rowan API.
+
+Computes molecular descriptors including COSMO descriptors (surface area,
+screening charge, dielectric energy, polar surface area) in water by default.
+
+See documentation at: https://docs.rowansci.com/science/workflows/descriptors
+"""
+
+import rowan
+
+# Set your API key or use the ROWAN_API_KEY environment variable
+# rowan.api_key = "rowan-sk..."
+folder = rowan.get_folder("examples")
+
+workflow = rowan.submit_descriptors_workflow(
+    initial_molecule=rowan.Molecule.from_smiles("CC(=O)Oc1ccccc1C(=O)O"),
+    name="Aspirin Descriptors",
+    folder=folder,
+)
+
+print(f"View workflow privately at: https://labs.rowansci.com/descriptors/{workflow.uuid}")
+result = workflow.result()
+print(result)
+# e.g. <DescriptorsResult n=1686>

rowan_python-3.0.5/examples/periodic_dft.py

@@ -0,0 +1,58 @@
+"""
+Run a periodic DFT energy calculation on bulk aluminium using Quantum ESPRESSO.
+
+Key settings for PBC calculations:
+- ``pw_cutoff``: plane-wave kinetic-energy cutoff in Hartree (higher = more accurate/slower)
+- ``kpoints``: Monkhorst–Pack k-point grid (denser = more accurate/slower)
+- ``smearing``: occupation smearing type — recommended for metals to aid SCF convergence
+- ``degauss``: smearing width in Hartree (typical range: 0.005–0.02)
+
+Periodic molecules are constructed from atomic positions + lattice vectors.
+See documentation at: https://docs.rowansci.com/science/workflows/basic-calculation
+"""
+
+import rowan
+
+# Set your API key or use the ROWAN_API_KEY environment variable
+# rowan.api_key = "rowan-sk..."
+folder = rowan.get_folder("examples/periodic_dft")
+
+# Build bulk Al FCC primitive cell.
+# Lattice vectors in Angstrom; Al has 13 electrons so multiplicity=2.
+cell = rowan.PeriodicCell(
+    lattice_vectors=(
+        (0.0,    2.0230, 2.0230),
+        (2.0230, 0.0,    2.0230),
+        (2.0230, 2.0230, 0.0),
+    )
+)
+al_fcc = rowan.Molecule.from_atoms(
+    atoms=[rowan.Atom(atomic_number=13, position=(0.0, 0.0, 0.0))],
+    charge=0,
+    multiplicity=2,
+    cell=cell,
+)
+
+# Marzari–Vanderbilt cold smearing is recommended for metals.
+pbc_settings = rowan.PBCDFTSettings(
+    pw_cutoff=7.5,           # Hartree; SSSP efficiency recommends ~7–9 Ha for Al
+    kpoints=(4, 4, 4),       # Monkhorst–Pack grid; increase for production runs
+    smearing=rowan.PBCDFTSmearing.MV,
+    degauss=0.01,            # Hartree smearing width
+)
+
+workflow = rowan.submit_basic_calculation_workflow(
+    initial_molecule=al_fcc,
+    tasks=["energy"],
+    method="PBE",
+    basis_set="SSSP_efficiency",
+    pbc_dft_settings=pbc_settings,
+    name="Al FCC bulk energy",
+    folder=folder,
+)
+
+print(f"View workflow privately at: https://labs.rowansci.com/calculation/{workflow.uuid}")
+result = workflow.result()
+print(result)
+# e.g. <BasicCalculationResult energy=-19.725 H>
+print(f"Al FCC energy: {result.energy:.6f} Hartree")

rowan_python-3.0.5/examples/pka.py

@@ -0,0 +1,69 @@
+"""
+Calculate the pKa of phenol using the Rowan API.
+
+Experimental value ≈ 9.99
+
+Four methods are available:
+- aimnet2_wagen2024: AIMNet2-based; requires 3D structure; water only.
+- gxtb_wagen2026: g-xTB-based; requires 3D structure; water only; full periodic table.
+- chemprop_nevolianis2025: Chemprop-based; requires SMILES; several solvents supported.
+- starling: SMILES-based; water only.
+
+See documentation at: https://docs.rowansci.com/science/workflows/pka
+"""
+
+import rowan
+
+# Set your API key or use the ROWAN_API_KEY environment variable
+# rowan.api_key = "rowan-sk..."
+folder = rowan.get_folder("examples/pka")
+
+# 3D structure-based methods — pass a Molecule with coordinates
+mol = rowan.Molecule.from_smiles("c1ccccc1O")
+
+workflow = rowan.submit_pka_workflow(
+    initial_molecule=mol,
+    method="aimnet2_wagen2024",
+    name="Phenol pKa (aimnet2_wagen2024)",
+    folder=folder,
+)
+print(f"View at: https://labs.rowansci.com/pka/{workflow.uuid}")
+result = workflow.result()
+print(result)
+# e.g. <pKaResult acid=9.87>
+
+workflow2 = rowan.submit_pka_workflow(
+    initial_molecule=mol,
+    method="gxtb_wagen2026",
+    name="Phenol pKa (gxtb_wagen2026)",
+    folder=folder,
+)
+print(f"View at: https://labs.rowansci.com/pka/{workflow2.uuid}")
+result2 = workflow2.result()
+print(result2)
+# e.g. <pKaResult acid=9.92>
+
+# SMILES-based methods — pass a SMILES string directly
+smiles = "c1ccccc1O"
+
+workflow3 = rowan.submit_pka_workflow(
+    initial_molecule=smiles,
+    method="chemprop_nevolianis2025",
+    name="Phenol pKa (chemprop_nevolianis2025)",
+    folder=folder,
+)
+print(f"View at: https://labs.rowansci.com/pka/{workflow3.uuid}")
+result3 = workflow3.result()
+print(result3)
+# e.g. <pKaResult acid=9.75>
+
+workflow4 = rowan.submit_pka_workflow(
+    initial_molecule=smiles,
+    method="starling",
+    name="Phenol pKa (starling)",
+    folder=folder,
+)
+print(f"View at: https://labs.rowansci.com/pka/{workflow4.uuid}")
+result4 = workflow4.result()
+print(result4)
+# e.g. <pKaResult acid=9.81>