Fix release CI

.github/workflows/release.yml

@@ -6,44 +6,21 @@ on:
   workflow_dispatch:
 
 jobs:
-  build:
-    strategy:
-      max-parallel: 1
-      matrix:
-        os: [ubuntu-latest]
-        python-version: ["3.11"]
-
-    runs-on: ${{ matrix.os }}
+  test:
+    # run test.yml first to ensure that the test suite is passing
+    uses: ./.github/workflows/test.yml
 
+  build:
+    needs: test
+    runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v4
 
-      - uses: conda-incubator/setup-miniconda@v2
-        with:
-          python-version: ${{ matrix.python-version }}
-
-      - name: Install OpenBabel
-        shell: bash -l {0}
-        run: conda install -c conda-forge openbabel
-
-      - name: Install dependencies
-        shell: bash -l {0}
-        run: |
-          pip install pytest pymatgen
-          pip install -e .
-      - name: pytest
-        shell: bash -l {0}
-        env:
-          PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
-          MPLBACKEND: "Agg"
-        run: |
-          pytest tests --color=yes
       - name: release
-        shell: bash -l {0}
+        run: |
+          pip install build twine
+          python -m build
+          twine upload --skip-existing dist/*.tar.gz
         env:
           TWINE_USERNAME: ${{ secrets.TWINE_USERNAME }}
           TWINE_PASSWORD: ${{ secrets.TWINE_PASSWORD }}
-        run: |
-          pip install setuptools wheel twine
-          python setup.py sdist bdist_wheel
-          twine upload --skip-existing dist/*.tar.gz

.github/workflows/pytest.yml → .github/workflows/test.yml

@@ -7,6 +7,9 @@ on:
   pull_request:
     branches: [master]
     paths-ignore: [docs/**]
+  workflow_dispatch:
+  # make this workflow reusable by release.yml
+  workflow_call:
 
 jobs:
   build:
@@ -21,15 +24,20 @@ jobs:
     steps:
       - uses: actions/checkout@v4
 
+      - uses: conda-incubator/setup-miniconda@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Install OpenBabel
+        shell: bash -l {0}
+        run: conda install -c conda-forge openbabel
+
       - uses: actions/setup-python@v5
         with:
           python-version: ${{ matrix.python-version }}
 
       - name: Install dependencies
-        run: |
-          pip install --upgrade pip
-          pip install --upgrade pymatgen
-          pip install -e '.[dev]'
+        run: pip install -e '.[dev]'
 
       - name: pytest
         env:

custodian/ansible/actions.py

@@ -23,8 +23,8 @@ def get_nested_dict(input_dict, key):
 
 
 class DictActions:
-    """
-    Class to implement the supported mongo-like modifications on a dict.
+    """Class to implement the supported mongo-like modifications on a dict.
+
     Supported keywords include the following Mongo-based keywords, with the
     usual meanings (refer to Mongo documentation for information):
 

custodian/ansible/interpreter.py

@@ -31,8 +31,7 @@ class Modder:
     """
 
     def __init__(self, actions=None, strict=True):
-        """
-        Initializes a Modder from a list of supported actions.
+        """Initialize a Modder from a list of supported actions.
 
         Args:
             actions ([Action]): A sequence of supported actions. See

custodian/cp2k/handlers.py

@@ -59,8 +59,7 @@ class StdErrHandler(ErrorHandler):
     error_msgs = {"seg_fault": ["SIGSEGV"], "out_of_memory": ["insufficient virtual memory"], "abort": ["SIGABRT"]}
 
     def __init__(self, std_err="std_err.txt"):
-        """
-        Initializes the handler with the output file to check.
+        """Initialize the handler with the output file to check.
 
         Args:
             std_err (str): This is the file where the stderr for cp2k
@@ -135,8 +134,7 @@ class UnconvergedScfErrorHandler(ErrorHandler):
     is_monitor = True
 
     def __init__(self, input_file="cp2k.inp", output_file="cp2k.out"):
-        """
-        Initializes the error handler from a set of input and output files.
+        """Initialize the error handler from a set of input and output files.
 
         Args:
             input_file (str): Name of the CP2K input file.
@@ -404,11 +402,11 @@ class DivergingScfErrorHandler(ErrorHandler):
     is_monitor = True
 
     def __init__(self, output_file="cp2k.out", input_file="cp2k.inp"):
-        """
-        Initializes the error handler from an output files.
+        """Initializes the error handler from an output files.
 
         Args:
             output_file (str): Name of the CP2K output file.
+            input_file (str): Name of the CP2K input file.
         """
         self.output_file = output_file
         self.input_file = input_file
@@ -468,8 +466,7 @@ class FrozenJobErrorHandler(ErrorHandler):
     is_monitor = True
 
     def __init__(self, input_file="cp2k.inp", output_file="cp2k.out", timeout=3600):
-        """
-        Initializes the handler with the output file to check.
+        """Initialize the handler with the output file to check.
 
         Args:
             input_file (str): Name of the input file to modify if needed
@@ -592,11 +589,11 @@ def correct(self):
 
 
 class AbortHandler(ErrorHandler):
-    """
-    These are errors that cp2k recognizes internally, and causes a kill-signal,
-    as opposed to things like slow scf convergence, which is an unwanted feature of
-    optimization rather than an error per se. Currently this error handler recognizes
-    the following:
+    """Handles errors that cp2k recognizes internally.
+
+    These internal errors cause a kill-signal, as opposed to things like slow scf
+    convergence, which is an unwanted feature of optimization rather than an error per se.
+    Currently this error handler recognizes the following:
 
         (1) Cholesky decomposition error in preconditioner. If this is found, the
             handler will try switching between Full_all/Full_single_inverse
@@ -745,14 +742,14 @@ def correct(self):
 
 
 class NumericalPrecisionHandler(ErrorHandler):
-    """
-    CP2K offers lots of functionality for decreasing numerical
-    precision in order to speed-up calculations. This can, unfortunately,
-    lead to convergence cycles getting 'stuck'. While it can be hard to
-    separate numerical issues from things like optimizer choice, slow-to-converge
-    systems, or divergence issues, this handler specifically detects the problem of
-    convergence getting stuck, where the same convergence value is returned many times
-    in a row. (Numerical precision can also be the cause of oscillating convergence.
+    """This handler detects convergence cycles getting stuck due to numerical imprecision.
+
+    CP2K offers lots of functionality for decreasing numerical precision in order to
+    speed-up calculations. This can unfortunately lead to convergence cycles getting 'stuck'.
+    While it can be hard to separate numerical issues from things like optimizer choice,
+    slow-to-converge systems, or divergence issues, this handler specifically detects the
+    problem of convergence getting stuck, where the same convergence value is returned many
+    times in a row. (Numerical precision can also be the cause of oscillating convergence.
     This is a little harder to assess, as it can also just look like slow-convergence.)
     Currently, we have identified the following causes of this problem:
 
@@ -810,6 +807,9 @@ def __init__(
                 This will be caught and corrected, but it won't catch instances where the
                 last n-1 convergence values are the same for each outer scf loop, but it gets
                 reset by the preconditioner.
+            pgf_orb_strict (float): TODO @janosh someone who knows this code, please add a description
+            eps_default_strict (float): TODO @janosh likewise
+            eps_gvg_strict (float): TODO @janosh likewise
         """
         self.input_file = input_file
         self.output_file = output_file

custodian/cp2k/interpreter.py

@@ -19,8 +19,7 @@ class Cp2kModder(Modder):
     """
 
     def __init__(self, filename="cp2k.inp", actions=None, strict=True, ci=None):
-        """
-        Initializes a Modder for Cp2kInput sets.
+        """Initialize a Modder for Cp2kInput sets.
 
         Args:
             filename (str): name of cp2k input file to modify. This file will be overwritten
@@ -47,7 +46,7 @@ def apply_actions(self, actions):
         files.
 
         Args:
-            actions [dict]: A list of actions of the form {'file': filename,
+            actions (dict): A list of actions of the form {'file': filename,
                 'action': moddermodification} or {'dict': cp2k_key,
                 'action': moddermodification}.
         """

custodian/cp2k/utils.py

@@ -20,11 +20,12 @@ def restart(actions, output_file, input_file, no_actions_needed=False):
             no actions are present, then non are added by this function
         output_file (str): the cp2k output file name.
         input_file (str): the cp2k input file name.
+        no_actions_needed (bool): if no actions are needed, then this should be set to True.
     """
     if actions or no_actions_needed:
-        o = Cp2kOutput(output_file)
+        out = Cp2kOutput(output_file)
         ci = Cp2kInput.from_file(input_file)
-        restart_file = o.filenames.get("restart")
+        restart_file = out.filenames.get("restart")
         restart_file = restart_file[-1] if restart_file else None
         wfn_restart = ci["force_eval"]["dft"].get("wfn_restart_file_name") if ci.check("force_eval/dft") else None
 

custodian/custodian.py

@@ -64,9 +64,9 @@
 
 
 class Custodian:
-    """
-    The Custodian class is the manager for a list of jobs given a list of
-    error handlers. The way it works is as follows:
+    """Custodian class is the manager for a list of jobs given a list of error handlers.
+
+    The way it works is as follows:
 
     1. Let's say you have defined a list of jobs as [job1, job2, job3, ...] and
        you have defined a list of possible error handlers as [err1, err2, ...]
@@ -124,8 +124,7 @@ def __init__(
         terminate_on_nonzero_returncode=True,
         **kwargs,
     ):
-        """
-        Initializes a Custodian from a list of jobs and error handlers.
+        """Initialize a Custodian from a list of jobs and error handlers.
 
         Args:
             handlers ([ErrorHandler]): Error handlers. In order of priority of
@@ -175,6 +174,8 @@ def __init__(
                 running job. If None, the default is to call Popen.terminate.
             terminate_on_nonzero_returncode (bool): If True, a non-zero return
                 code on any Job will result in a termination. Defaults to True.
+            **kwargs: Any other kwargs are ignored. This is to allow for easy
+                 subclassing and instantiation from a dict.
         """
         self.max_errors = max_errors
         self.max_errors_per_job = max_errors_per_job or max_errors
@@ -842,8 +843,7 @@ class CustodianError(RuntimeError):
     """Exception class for Custodian errors."""
 
     def __init__(self, message, raises=False):
-        """
-        Initializes the error with a message.
+        """Initialize the error with a message.
 
         Args:
             message (str): Message passed to Exception

custodian/feff/handlers.py

@@ -36,8 +36,7 @@ class UnconvergedErrorHandler(ErrorHandler):
     is_monitor = False
 
     def __init__(self, output_filename="log1.dat"):
-        """
-        Initializes the handler with the output file to check.
+        """Initialize the handler with the output file to check.
 
         Args:
             output_filename (str): Filename for the log1.dat file. log1.dat file

custodian/feff/interpreter.py

@@ -37,7 +37,7 @@ def apply_actions(self, actions):
         files.
 
         Args:
-            actions [dict]: A list of actions of the form {'file': filename,
+            actions (dict): A list of actions of the form {'file': filename,
                 'action': moddermodification} or {'dict': feffinput_key,
                 'action': moddermodification}
         """

custodian/nwchem/handlers.py

@@ -17,8 +17,7 @@ class NwchemErrorHandler(ErrorHandler):
     """
 
     def __init__(self, output_filename="mol.nwout"):
-        """
-        Initializes with an output file name.
+        """Initialize with an output file name.
 
         Args:
             output_filename (str): This is the file where the stdout for nwchem

custodian/nwchem/jobs.py

@@ -28,8 +28,7 @@ def __init__(
         backup=True,
         settings_override=None,
     ):
-        """
-        Initializes a basic NwChem job.
+        """Initialize a basic NwChem job.
 
         Args:
             nwchem_cmd ([str]): Command to run Nwchem as a list of args. For

custodian/qchem/handlers.py

@@ -38,8 +38,7 @@ def __init__(
         scf_max_cycles=100,
         geom_max_cycles=200,
     ):
-        """
-        Initializes the error handler from a set of input and output files.
+        """Initialize the error handler from a set of input and output files.
 
         Args:
             input_file (str): Name of the QChem input file.
@@ -333,7 +332,7 @@ def correct(self):
             actions.append({"mem_static": "2000"})
 
         elif "mem_total_too_small" in self.errors:
-            print("Run on a node with more memory! Current mem_total = " + str(self.outdata["mem_total"]))
+            print(f"Run on a node with more memory! Current mem_total = {self.outdata['mem_total']}")
             return {"errors": self.errors, "actions": None}
 
         elif "basis_not_supported" in self.errors: