Updated KCP and ASE submodules (#189)

Updated `kcp` submodule to `v0.1.2` and `ase-koopmans` to `v0.1.1`. Also fixed license metadata
epfl-theos · Oct 7, 2022 · e131674 · e131674
1 parent 30b8942
commit e131674
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Showing 6 changed files with 8 additions and 9 deletions.
diff --git a/bin/merge_evc.x b/bin/merge_evc.x
@@ -1 +1 @@
-../quantum_espresso/utils/bin/merge_evc.x
+../quantum_espresso/kcp/bin/merge_evc.x
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,16 +1,15 @@
 [project]
 name = "koopmans"
-version = "1.0.0-beta.3"
+version = "1.0.0-beta.4"
 description = "Koopmans spectral functional calculations with python and Quantum ESPRESSO"
 readme = "README.rst"
 requires-python = ">=3.7"
-license = { name = "GPL", file = "LICENSE" }
 authors = [{ name = "Edward Linscott", email = "[email protected]" },
            { name = "Riccardo De Gennaro", email = "[email protected]" },
            { name = "Nicola Colonna", email = "[email protected]" }]
 classifiers = [
     "Intended Audience :: Science/Research",
-    "License :: OSI Approved :: MIT License",
+    "License :: OSI Approved :: GNU General Public License v2 (GPLv2)",
     "Programming Language :: Python :: 3",
     "Programming Language :: Python :: 3.7",
     "Programming Language :: Python :: 3.8",
@@ -30,7 +29,7 @@ dependencies = [
     "pybtex>=0.24",
     "spglib>=1.9",
     "upf-to-json>=0.9.5",
-    "ase-koopmans==0.1.0",
+    "ase-koopmans==0.1.1",
 ]
 
 [project.urls]

diff --git a/quantum_espresso/kcp b/quantum_espresso/kcp
diff --git a/src/koopmans/workflows/_dft.py b/src/koopmans/workflows/_dft.py
@@ -143,7 +143,7 @@ def _run(self):
     def new_calculator(self,
                        calc_type: str,
                        *args,
-                       **kwargs) -> T:   # type: ignore[type-var]
+                       **kwargs) -> T:   # type: ignore[type-var, misc]
         calc: T = super().new_calculator(calc_type, *args, **kwargs)
         if calc_type == 'projwfc':
             assert isinstance(calc, calculators.ProjwfcCalculator)

diff --git a/src/koopmans/workflows/_wannierize.py b/src/koopmans/workflows/_wannierize.py
@@ -269,7 +269,7 @@ def _run(self):
 
         return
 
-    def new_calculator(self, calc_type, *args, **kwargs) -> CalcExtType:  # type: ignore[type-var]
+    def new_calculator(self, calc_type, *args, **kwargs) -> CalcExtType:  # type: ignore[type-var, misc]
         init_orbs = kwargs.pop('init_orbitals', None)
         calc: CalcExtType = super().new_calculator(calc_type, *args, **kwargs)
 

diff --git a/src/koopmans/workflows/_workflow.py b/src/koopmans/workflows/_workflow.py
@@ -511,7 +511,7 @@ def new_calculator(self,
                        calc_type: str,
                        directory: Optional[Path] = None,
                        kpts: Optional[Union[List[int], BandPath]] = None,
-                       **kwargs) -> T:  # type: ignore[type-var]
+                       **kwargs) -> T:  # type: ignore[type-var, misc]
 
         calc_class: Type[T]
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		../quantum_espresso/utils/bin/merge_evc.x
		../quantum_espresso/kcp/bin/merge_evc.x
+11 −1		.github/workflows/make.yml
+5 −5		CPV/potentials.f90
+12 −2		Makefile
+21 −0		PP/Makefile
+1,793 −0		PP/epsilon.f90
+16 −0		PP/make.depend
+274 −0		PP/merge_evc.f90
+5 −0		tests/.gitignore
+22 −0		tests/ENVIRONMENT
+57 −0		tests/Makefile
+26 −0		tests/extract-kcp.sh
+8 −0		tests/jobconfig
+779 −0		tests/kcp_ozone/benchmark.out.0.1.inp=ozone.dft.in
+467 −0		tests/kcp_ozone/benchmark.out.0.1.inp=ozone.ki.in
+558 −0		tests/kcp_ozone/benchmark.out.0.1.inp=ozone.pz.in
+80 −0		tests/kcp_ozone/ozone.dft.in
+83 −0		tests/kcp_ozone/ozone.ki.in
+83 −0		tests/kcp_ozone/ozone.pz.in
+1,229 −0		tests/pseudos/O_ONCV_PBE-1.2.upf
+26 −0		tests/run-kcp.sh
+23 −0		tests/testcode/LICENSE
+47 −0		tests/testcode/README.rst
+806 −0		tests/testcode/bin/testcode.py
+0 −0		tests/testcode/docs/.static/dummy_file
+0 −0		tests/testcode/docs/.templates/dummy_file
+153 −0		tests/testcode/docs/Makefile
+247 −0		tests/testcode/docs/conf.py
+32 −0		tests/testcode/docs/configuration_files.rst
+44 −0		tests/testcode/docs/index.rst
+12 −0		tests/testcode/docs/installation.rst
+160 −0		tests/testcode/docs/jobconfig.rst
+130 −0		tests/testcode/docs/testcode.py.rst
+243 −0		tests/testcode/docs/userconfig.rst
+105 −0		tests/testcode/docs/verification.rst
+649 −0		tests/testcode/lib/testcode2/__init__.py
+22 −0		tests/testcode/lib/testcode2/_functools_dummy.py
+51 −0		tests/testcode/lib/testcode2/ansi.py
+159 −0		tests/testcode/lib/testcode2/compatibility.py
+494 −0		tests/testcode/lib/testcode2/config.py
+69 −0		tests/testcode/lib/testcode2/dir_lock.py
+35 −0		tests/testcode/lib/testcode2/exceptions.py
+98 −0		tests/testcode/lib/testcode2/queues.py
+221 −0		tests/testcode/lib/testcode2/util.py
+271 −0		tests/testcode/lib/testcode2/validation.py
+49 −0		tests/testcode/lib/testcode2/vcs.py
+14 −0		tests/userconfig.tmp