lab-cosmo
diff --git a/‎examples/free-energy/cti/init.xyz
Lines changed: 3 additions & 0 deletions b/‎examples/free-energy/cti/init.xyz
Lines changed: 3 additions & 0 deletions
diff --git a/‎examples/free-energy/environment.yml
Lines changed: 1 addition & 1 deletion b/‎examples/free-energy/environment.yml
Lines changed: 1 addition & 1 deletion
@@ -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
@@ -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
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1,3 @@`
	`1`	`+1`
	`2`	`+# CELL(abcABC): 188.97261 188.97261 188.97261 90.00000 90.00000 90.00000 Step: 13 Bead: 0 positions{atomic_unit} cell{atomic_unit}`
	`3`	`+ H 1.99641e+00 -6.18337e-10 1.54584e-09`