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Just a fix for the np.infty error #106

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Just a fix for the np.infty error #106

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7a920d2
Update pythonapp.yml
diegomartinez2 Jan 17, 2025
2a8d483
Update pythonapp.yml
diegomartinez2 Jan 17, 2025
68e09fd
Update ForceTensor.py
diegomartinez2 Jan 17, 2025
26f9820
Update Spectral.py
diegomartinez2 Jan 17, 2025
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4 changes: 2 additions & 2 deletions .github/workflows/pythonapp.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -14,10 +14,10 @@ jobs:

steps:
- uses: actions/checkout@v1
- name: Set up Python 3.7
- name: Set up Python 3.10.16
uses: actions/setup-python@v1
with:
python-version: 3.7
python-version: 3.10.16
- name: Install dependencies
run: |
python -m pip install --upgrade pip
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6 changes: 4 additions & 2 deletions cellconstructor/ForceTensor.py
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Expand Up @@ -408,7 +408,8 @@ def Center(self, nneigh=None, Far=2,tol=1.0e-5):
nq2=self.supercell_size[2]

# by default no maximum distances
dist_range=np.ones((self.nat))*np.infty
#dist_range=np.ones((self.nat))*np.infty
dist_range=np.ones((self.nat))*np.inf
#
if nneigh!=None:
# =======================================================================
Expand Down Expand Up @@ -1520,7 +1521,8 @@ def Center(self, nneigh=None, Far=2,tol=1.0e-5):
nq2=self.supercell_size[2]

# by default no maximum distances
dist_range=np.ones((self.nat))*np.infty
#dist_range=np.ones((self.nat))*np.infty
dist_range=np.ones((self.nat))*np.inf
#
if nneigh!=None:
# =======================================================================
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6 changes: 4 additions & 2 deletions cellconstructor/Spectral.py
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Expand Up @@ -1945,7 +1945,8 @@ def findne(val,e0,de):
else:
xtriv=findne(wq[ifreq],e0,de)
osval=np.real(z[xtriv-1,ism,ifreq])
diff=np.infty
#diff=np.infty
diff=np.inf
for x in range(ne):
value=np.real(z[x,ism,ifreq])-energies_cm[x]
if( abs(value ) < 2*de) :
Expand Down Expand Up @@ -2661,7 +2662,8 @@ def findne(val,e0,de):
else:
xtriv=findne(wq[ifreq],e0,de)
osval=np.real(z[xtriv-1,ism,ifreq])
diff=np.infty
#diff=np.infty
diff=np.inf
for x in range(ne):
value=np.real(z[x,ism,ifreq])-energies_cm[x]
if( abs(value ) < 2*de) :
Expand Down
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