lab-cosmo · DavideTisi · Nov 13, 2024 · Nov 13, 2024 · Nov 13, 2024 · Nov 13, 2024
diff --git a/docs/src/software/i-pi.sec b/docs/src/software/i-pi.sec
@@ -13,6 +13,8 @@ it on the `ipi-code website <http://ipi-code.org>`_, the `documentation pages
 - examples/pi-metad/pi-metad
 - examples/heat-capacity/heat-capacity
 - examples/pi-mts-rpc/mts-rpc
+- examples/free-energy/free-energy
 - examples/water-model/water-model
 - examples/pet-mad/pet-mad
 - examples/pet-mad-nc/pet-mad-nc
+
diff --git a/docs/src/topics/analysis.sec b/docs/src/topics/analysis.sec
@@ -7,4 +7,6 @@ for post-processing, diagnostics or visualization purposes.
 - examples/gaas-map/gaas-map
 - examples/lpr/lpr
 - examples/roy-gch/roy-gch
+- examples/free-energy/free-energy
 - examples/rotate-equivariants/rotate-equivariants
+
diff --git a/examples/free-energy/README.rst b/examples/free-energy/README.rst
@@ -0,0 +1,2 @@
+Free energy methods
+=================== 
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
@@ -0,0 +1,19 @@
+channels:
+  - plumed/label/nightly
+  - conda-forge
+dependencies:
+  - python=3.11
+  - pip
+  - gfortran
+  - make
+  - git
+  - plumed
+  - pip:
+    - ase==3.22.1
+    - pyfftw
+    - chemiscope
+    - git+https://github.com/i-pi/i-pi.git@main#egg=ipi
+    - matplotlib
+variables:
+  PYTHONPATH: 
+  PLUMED_KERNEL:
Original file line number	Diff line number	Diff line change
		@@ -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