Fix #345

.github/workflows/ci.yaml

@@ -50,7 +50,7 @@ jobs:
       with:
         environment-file: devtools/conda-envs/test_env.yaml
         environment-name: test
-        extra-specs: |
+        create-args: |
             python=${{ matrix.python-version }}
 
     - name: Install package (with no dependencies)

devtools/conda-envs/test_env.yaml

@@ -24,5 +24,5 @@ dependencies:
 - sphinx_rtd_theme
 
 - pip:
-  - alchemtest @ https://github.com/alchemistry/alchemtest/archive/master.zip
+  - alchemtest @ git+https://github.com/xiki-tempula/alchemtest.git@feat_main
 

src/alchemlyb/tests/parsing/test_amber.py

@@ -1,6 +1,7 @@
 """Amber parser tests.
 
 """
+
 import bz2
 import logging
 

src/alchemlyb/tests/parsing/test_namd.py

@@ -1,6 +1,7 @@
 """NAMD parser tests.
 
 """
+
 import bz2
 from os.path import basename
 from re import search
@@ -13,6 +14,7 @@
 
 from alchemlyb.parsing.namd import extract_u_nk, extract
 
+
 # Indices of lambda values in the following line in NAMD fepout files:
 # #NEW FEP WINDOW: LAMBDA SET TO 0.6 LAMBDA2 0.7 LAMBDA_IDWS 0.5
 LAMBDA1_IDX_NEW = 6

src/alchemlyb/tests/test_fep_estimators.py

@@ -1,6 +1,7 @@
 """Tests for all FEP-based estimators in ``alchemlyb``.
 
 """
+
 import pytest
 
 import alchemlyb

src/alchemlyb/tests/test_preprocessing.py

@@ -1,6 +1,7 @@
 """Tests for preprocessing functions.
 
 """
+
 import logging
 
 import numpy as np

src/alchemlyb/tests/test_ti_estimators.py

@@ -1,6 +1,7 @@
 """Tests for all TI-based estimators in ``alchemlyb``.
 
 """
+
 import pandas as pd
 import pytest
 

src/alchemlyb/tests/test_ti_gaussian_quadrature.py

@@ -1,6 +1,7 @@
 """Tests for all TI-based estimators in ``alchemlyb``.
 
 """
+
 import pandas as pd
 import numpy as np
 import copy

src/alchemlyb/tests/test_workflow_ABFE.py

@@ -35,10 +35,10 @@ def workflow(tmp_path_factory):
 
 
 class TestInit:
-    def test_nofilematch(self):
+    def test_nofilematch(self, tmp_path):
         with pytest.raises(ValueError, match="No file has been matched to"):
             ABFE(
-                dir="./",
+                dir=str(tmp_path),
                 prefix="dhdl",
                 suffix="xvg",
                 T=310,