Merge pull request #5 from mir-group/gpaw_cleanup

Gpaw cleanup

.github/workflows/run_mpi_tests.sh

@@ -5,5 +5,5 @@ ulimit -s 20000
 
 version=$(python -c 'import sys; print("{0}.{1}".format(*sys.version_info[:2]))')
 mpirun -np 2 --oversubscribe gpaw python -m unittest ciderpress.gpaw.tests.test_basic_calc
-mpirun -np 2 --oversubscribe gpaw python -m unittest ciderpress.gpaw.tests.test_fast_force
-mpirun -np 2 --oversubscribe gpaw python -m unittest ciderpress.gpaw.tests.test_fast_stress
+mpirun -np 2 --oversubscribe gpaw python -m unittest ciderpress.gpaw.tests.test_si_force
+mpirun -np 2 --oversubscribe gpaw python -m unittest ciderpress.gpaw.tests.test_si_stress

.gitignore

@@ -1,6 +1,8 @@
 .idea/
 .vscode/
 build/
+ciderpress/lib/deps/
+ciderpress/lib/pwutil/config.h
 dist/
 docs/_build
 docs/_static

ciderpress/__init__.py

@@ -1 +1 @@
-__version__ = "0.2.0"
+__version__ = "0.3.0"

ciderpress/dft/pwutil.py

@@ -128,7 +128,7 @@ def eval_cubic_interp_noderiv(i_g, t_g, c_ip):
     return _eval_cubic_interp(i_g, t_g, c_ip, False)
 
 
-def recursive_sph_harm_t2(nlm, rhat_gv):
+def recursive_sph_harm(nlm, rhat_gv):
     n = rhat_gv.shape[0]
     res = np.empty((n, nlm), order="C")
     assert rhat_gv.flags.c_contiguous
@@ -141,7 +141,7 @@ def recursive_sph_harm_t2(nlm, rhat_gv):
     return res
 
 
-def recursive_sph_harm_t2_deriv(nlm, rhat_gv):
+def recursive_sph_harm_deriv(nlm, rhat_gv):
     n = rhat_gv.shape[0]
     res = np.empty((n, nlm), order="C")
     dres = np.empty((n, 3, nlm), order="C")