Implements Refactoring in Player Class and Initial Working Version

2023-06-02 20:20:38 -03:00
parent b440a0f05d
commit 33612f2d7b
21 changed files with 1193 additions and 983 deletions
--- a/tests/mocks/mock_inputs.py
+++ b/tests/mocks/mock_inputs.py
@@ -0,0 +1,111 @@
+from unittest import mock
+
+
+def get_config_example():
+    return """
+diceplayer:
+    opt: no
+    mem: 12
+    maxcyc: 3
+    ncores: 4
+    nprocs: 4
+    qmprog: 'g16'
+    lps: no
+    ghosts: no
+    altsteps: 20000
+
+    dice:
+        nmol: [1, 50]
+        dens: 0.75
+        nstep: [2000, 3000, 4000]
+        isave: 1000
+        outname: 'phb'
+        progname: '~/.local/bin/dice'
+        ljname: 'phb.ljc'
+        randominit: 'first'
+
+    gaussian:
+        qmprog: 'g16'
+        level: 'MP2/aug-cc-pVDZ'
+        keywords: 'freq'
+"""
+
+
+def get_potentials_exemple():
+    return """\
+*
+2
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_combrule():
+    return """\
+.
+2
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_ntypes():
+    return """\
+*
+a
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_ntypes_config():
+    return """\
+*
+3
+1 TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_nsites():
+    return """\
+*
+2
+. TEST
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def get_potentials_error_molname():
+    return """\
+*
+2
+1
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+1 PLACEHOLDER
+ 1   1   0.000000   0.000000   0.000000   0.000000  0.0000  0.0000
+"""
+
+
+def mock_open(file, *args, **kwargs):
+    values = {
+        "control.test.yml": get_config_example(),
+        "phb.ljc": get_potentials_exemple(),
+        "phb.error.combrule.ljc": get_potentials_error_combrule(),
+        "phb.error.ntypes.ljc": get_potentials_error_ntypes(),
+        "phb.error.ntypes.config.ljc": get_potentials_error_ntypes_config(),
+        "phb.error.nsites.ljc": get_potentials_error_nsites(),
+        "phb.error.molname.ljc": get_potentials_error_molname(),
+    }
+    mock_file = mock.mock_open(read_data=values[file])
+    return mock_file()