finish and works

lab-cosmo · Jan 19, 2025 · ce38734 · ce38734
1 parent 11eb457
commit ce38734
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diff --git a/examples/free-energy/cti/init.xyz b/examples/free-energy/cti/init.xyz
@@ -0,0 +1,3 @@
+1
+# CELL(abcABC):  188.97261   188.97261   188.97261    90.00000    90.00000    90.00000  Step:          13  Bead:       0 positions{atomic_unit}  cell{atomic_unit}
+       H  1.99641e+00 -6.18337e-10  1.54584e-09
diff --git a/examples/free-energy/environment.yml b/examples/free-energy/environment.yml
@@ -8,9 +8,9 @@ dependencies:
   - make
   - git
   - plumed
-  - py-plumed  
   - pip:
     - ase==3.22.1
+    - pyfftw
     - chemiscope
     - git+https://github.com/i-pi/i-pi.git@main#egg=ipi
     - matplotlib
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		# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 13 Bead: 0 positions{atomic_unit} cell{atomic_unit}
		H 1.99641e+00 -6.18337e-10 1.54584e-09