Merge pull request #290 from materialsproject/update

Update dependencies, clean up
materialsproject · Sep 10, 2024 · 8aff456 · 8aff456
2 parents 3c06dbd + f723c45
commit 8aff456
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Showing 15 changed files with 121 additions and 4,298 deletions.
diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
@@ -40,7 +40,7 @@ jobs:
       - name: ruff
         run: |
           ruff --version
-          ruff check
+          ruff check .
 
       - name: mypy
         run: |

diff --git a/examples/1_enumerators.ipynb b/examples/1_enumerators.ipynb
@@ -39,18 +39,14 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "import logging\n",
     "from pprint import pprint\n",
     "\n",
     "from mp_api.client import MPRester\n",
     "from pymatgen.core.periodic_table import Element\n",
     "\n",
-    "from rxn_network.core import Composition\n",
-    "from rxn_network.costs.functions import Softplus\n",
+    "from rxn_network.entries.entry_set import GibbsEntrySet\n",
     "from rxn_network.enumerators.basic import BasicEnumerator, BasicOpenEnumerator\n",
     "from rxn_network.enumerators.minimize import MinimizeGibbsEnumerator, MinimizeGrandPotentialEnumerator\n",
-    "from rxn_network.entries.entry_set import GibbsEntrySet\n",
-    "from rxn_network.reactions.reaction_set import ReactionSet\n",
     "\n",
     "# this is useful if you are editing your code locally!\n",
     "%load_ext autoreload\n",
@@ -1564,6 +1560,7 @@
    "outputs": [],
    "source": [
     "from jobflow.managers.local import run_locally\n",
+    "\n",
     "from rxn_network.jobs.core import ReactionEnumerationMaker"
    ]
   },

diff --git a/examples/2_networks.ipynb b/examples/2_networks.ipynb
@@ -44,21 +44,19 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "import logging \n",
     "\n",
     "from mp_api.client import MPRester\n",
     "\n",
     "from rxn_network.costs.functions import Softplus\n",
     "from rxn_network.entries.entry_set import GibbsEntrySet\n",
-    "from rxn_network.enumerators.basic import BasicEnumerator, BasicOpenEnumerator\n",
-    "from rxn_network.enumerators.minimize import MinimizeGibbsEnumerator, MinimizeGrandPotentialEnumerator\n",
-    "from rxn_network.network.visualize import plot_network\n",
+    "from rxn_network.enumerators.basic import BasicEnumerator\n",
     "from rxn_network.network.network import ReactionNetwork\n",
+    "from rxn_network.network.visualize import plot_network\n",
     "from rxn_network.pathways.solver import PathwaySolver\n",
     "from rxn_network.reactions.computed import ComputedReaction\n",
     "\n",
     "# this is useful if you are editing the rxn_network package locally!\n",
-    "%load_ext autoreload \n",
+    "%load_ext autoreload\n",
     "%autoreload 2"
    ]
   },
@@ -710,7 +708,7 @@
     "product_entries = []\n",
     "for i in [\"YMnO3\",\"LiCl\",\"CO2\"]:\n",
     "    product_entries.append(rn.entries.get_min_entry_by_formula(i))\n",
-    "    \n",
+    "\n",
     "net_rxn = ComputedReaction.balance(rn.precursors, product_entries)\n",
     "net_rxn"
    ]
@@ -796,8 +794,8 @@
     }
    ],
    "source": [
-    "balanced_paths = ps.solve(net_rxn, max_num_combos=4, \n",
-    "                          intermediate_rxn_energy_cutoff=0.0, \n",
+    "balanced_paths = ps.solve(net_rxn, max_num_combos=4,\n",
+    "                          intermediate_rxn_energy_cutoff=0.0,\n",
     "                          use_minimize_enumerator=False,\n",
     "                          filter_interdependent=True)"
    ]
@@ -923,9 +921,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
+    "from jobflow.managers.local import run_locally\n",
+    "\n",
     "from rxn_network.flows.core import NetworkFlowMaker\n",
-    "from rxn_network.jobs.core import NetworkMaker, PathwaySolverMaker\n",
-    "from jobflow.managers.local import run_locally"
+    "from rxn_network.jobs.core import NetworkMaker, PathwaySolverMaker"
    ]
   },
   {
@@ -951,10 +950,10 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "flow = NetworkFlowMaker(network_maker=network_maker, \n",
-    "                        solver_maker=solver_maker, \n",
-    "                        use_minimize_enumerators=False).make(precursors=precursors, \n",
-    "                                                             targets=targets, \n",
+    "flow = NetworkFlowMaker(network_maker=network_maker,\n",
+    "                        solver_maker=solver_maker,\n",
+    "                        use_minimize_enumerators=False).make(precursors=precursors,\n",
+    "                                                             targets=targets,\n",
     "                                                             entries=filtered_entries)"
    ]
   },