Master is main (i-pi#352)

* Rename branch in workflows
* Continuing the decolonization of i-PI!!
* s/master/main where relevant
* small thing in the documentation
* Deleted file that was added in some previous commit and should not have been.
* Fixing small glitches in the docs (adding sections that were ommited)

---------

Co-authored-by: Mariana Rossi 2 <[email protected]>

.github/workflows/documentation.yml

@@ -2,7 +2,7 @@ name: Documentation
 
 on:
   push:
-    branches: [master]
+    branches: [main]
     tags: ["*"]
   pull_request:
     # Check all PR

.github/workflows/examples.yml

@@ -2,7 +2,7 @@ name: pytest for examples
 
 on:
   pull_request:
-    branches: [ master ]
+    branches: [ main ]
 
 jobs:
   build:

docs/scripts/help.py

@@ -67,6 +67,7 @@
     "bias": forces.InputForces(),
     "dynamics": motion.dynamics.InputDynamics(),
     "constrained_dynamics": motion.constrained_dynamics.InputConstrainedDynamics(),
+    "driven_dynamics": motion.driven_dynamics.InputDrivenDynamics(),
     "csolver": motion.constrained_dynamics.InputConstraintSolver(),
     "constraint": motion.constrained_dynamics.InputConstraint(),
     "t_ramp": motion.ramp.InputTemperatureRamp(),

docs/src/contributing.rst

@@ -23,7 +23,7 @@ What we expect from a contribution
 
 To start contributing, note the following general guidelines:
 
-* Your contribution should be based on the master branch of the repository
+* Your contribution should be based on the main branch of the repository
 
 * We expect you to fork the repository and make all the changes in your fork
 

docs/src/distributed.rst

@@ -120,7 +120,7 @@ Obviously, most electronic-structure client codes provide a further
 level of parallelisation, based on OpenMP and/or MPI. This is fully
 compatible with i-PI, as it does not matter how the client does the
 calculation since only the forces, potential and virial are sent to the
-server, and the communication is typically performed by the master
+server, and the communication is typically performed by the main 
 process of the client.
 
 Sockets

docs/src/faq.rst

@@ -68,7 +68,7 @@ which may lead to a significant overhead in case of electronic structure calcula
 We recommend using the socket connection from the client code to ASE and then from ASE to i-PI, when possible. An example of a "double-socket" setup
 can be found in:
 
-``https://github.com/i-pi/i-pi/tree/master/examples/clients/ase_client``
+``https://github.com/i-pi/i-pi/tree/main/examples/clients/ase_client``
 
 How to run i-PI on a cluster?
 -----------------------------

docs/src/onlinereso.rst

@@ -1,4 +1,5 @@
 .. _librarywebsites:
+
 On-line resources
 =================
 
@@ -51,6 +52,7 @@ at `www.fftw.org <www.fftw.org>`__,
 `www.netlib.org/lapack <www.netlib.org/lapack>`__ respectively.
 
 These codes do not come as part of the i-PI package, and must be
-downloaded separately. See chapter :ref:`clientinstall` for more
-details of how to do this.
+downloaded separately. 
+
+.. See chapter :ref:`clientinstall` for more details of how to do this. 
 

ipi/engine/forces.py

@@ -1060,9 +1060,9 @@ def transfer_forces(self, refforce):
 
             # this is VERY subtle. beads in this force component are
             # obtained as a contraction, and so are computed automatically.
-            # when we set the master q, these get marked as tainted.
+            # when we set the main q, these get marked as tainted.
             # then we copy the force value, and set the force as untainted.
-            # next time we touch the master q, the tainting does not get
+            # next time we touch the main q, the tainting does not get
             # propagated, because the contracted q is already marked as tainted,
             # so the force does not get updated. we can fix this by copying
             # the value of the contracted bead, so that it's marked as NOT

ipi/engine/motion/dynamics.py

@@ -68,7 +68,7 @@ def __init__(
 
         super(Dynamics, self).__init__(fixcom=fixcom, fixatoms=fixatoms)
 
-        # initialize time step. this is the master time step that covers a full time step
+        # initialize time step. this is the main time step that covers a full time step
         self._dt = depend_value(name="dt", value=timestep)
 
         if thermostat is None:

ipi/engine/thermostats.py

@@ -349,7 +349,7 @@ def bind(
         )
 
         # must pipe all the dependencies in such a way that values for the nm thermostats
-        # are automatically updated based on the "master" thermostat
+        # are automatically updated based on the "main" thermostat
         def make_taugetter(k):
             return lambda: self.tauk[k - 1]
 
@@ -883,7 +883,7 @@ def bind(self, beads=None, atoms=None, pm=None, nm=None, prng=None, fixdof=None)
         ]
 
         # must pipe all the dependencies in such a way that values for the nm
-        # thermostats are automatically updated based on the "master" thermostat
+        # thermostats are automatically updated based on the "main" thermostat
         def make_Agetter(k):
             return lambda: self.A[k]
 
@@ -901,7 +901,7 @@ def make_Cgetter(k):
             dpipe(self._temp, t._temp)
             dpipe(self._dt, t._dt)
 
-            # here we pipe the A and C of individual NM to the "master" arrays
+            # here we pipe the A and C of individual NM to the "main" arrays
             t._A.add_dependency(self._A)
             t._A._func = make_Agetter(it)
             t._C.add_dependency(self._C)

ipi/inputs/motion/planetary.py

@@ -97,7 +97,7 @@ class InputPlanetary(InputDictionary):
             {
                 "dtype": int,
                 "default": -1,
-                "help": "Number of beads for centroid-constrained dynamics (default same as master trajectory)",
+                "help": "Number of beads for centroid-constrained dynamics (default same as main trajectory)",
             },
         ),
         "screen": (