Support differentiability through Torch tensors (#703)

* Defining pulser.math and AbstractArray * POC: Differentiable constant pulse amp Typing is still failing * Fix typing in waveforms * Fix all typing errors in POC * Pass all existing UTs * Pass all UTs without array support * Fix typing * All tests pass with torch installed * Add support for pulser-diff backend (#686) * works with basic features of pulser-diff * Fixed phase attribute setting; removed debugging code; reverted unnecessary changes * Modified register creation code to work with AbstractArray; register coordinates are differentiable with pulser-diff * Fixed type hints * Minor fixes and refactoring * Modified ParamObj code to work with quantum model training in pulser-diff * Minor refactoring; add possibility to ensure 0D AbstractArray is reshaped into 1D * Force array only for scalars * Fix UTs after pulser-diff changes * Avoid using AbstractArrayLike outside of pulser.math * Preserve gradient in EOM mode * Add torch as an optional requirement * Support waveform multiplication with abstract array * Explicitly marking the differentiable parameters * Remove __array_wrap__ * Pass relevant UTs without array support * Support new features * Using pm.Differentiable whenever possible * Simplifying Waveform.__getitem__() type hint * UTs for new features outside of pulser.math * Write torch UTs for registers * Write UTs for waveforms * UTs for pulse * UTs for EOM * UTs on internal functionality * UTs for Sequence with autograd * Implicitly cover math functions * Removing AbstractArray.__hash__() and differentiable phase shifts * Finish unit tests * Update CI to run tests with and without torch * Fix CI errors * Fix failing no-torch UT * Minor corrections * Include pulser[torch] installation in the README * Fix warning in UT after merge * Incorporating the latest changes * Fix typing * Addressing review comments * Including `detach()` in Differentiable protocol * Differentiable -> TensorLike * Tentatively allow waveform division by array * Full coverage --------- Co-authored-by: Vytautas Abramavicius <145791635+vytautas-a@users.noreply.github.com>
pasqal-io · Sep 17, 2024 · e21d3a8 · e21d3a8
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commit e21d3a8
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diff --git a/.flake8 b/.flake8
@@ -15,4 +15,5 @@ per-file-ignores =
   tests/*: D100, D101, D102, D103
   __init__.py: F401
   pulser-core/pulser/backends.py: F401
+  pulser-core/pulser/math/__init__.py: D103
   setup.py: D100
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -59,6 +59,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.8", "3.12"]
+        with-torch: ["with-torch", "no-torch"]
     steps:
       - name: Check out Pulser
         uses: actions/checkout@v4
@@ -67,8 +68,13 @@ jobs:
         with:
           python-version: ${{ matrix.python-version }}
           extra-packages: pytest
+          with-torch: ${{ matrix.with-torch }}
       - name: Run the unit tests & generate coverage report
+        if: ${{ matrix.with-torch == 'with-torch' }}
         run: pytest --cov --cov-fail-under=100
+      - name: Run the unit tests without torch installed
+        if: ${{ matrix.with-torch != 'with-torch' }}
+        run: pytest --cov
       - name: Test validation with legacy jsonschema
         run: |
           pip install jsonschema==4.17.3

diff --git a/.github/workflows/pulser-setup/action.yml b/.github/workflows/pulser-setup/action.yml
@@ -9,6 +9,10 @@ inputs:
     description: Extra packages to install (give to grep)
     required: false
     default: ""
+  with-torch:
+    description: Whether to include pytorch
+    required: false
+    default: "with-torch"
 runs:
   using: "composite"
   steps:
@@ -17,11 +21,18 @@ runs:
       with:
         python-version: ${{ inputs.python-version }}
         cache: "pip"
-    - name: Install Pulser
+    - name: Install Pulser (with torch)
+      if: ${{ inputs.with-torch == 'with-torch' }}
       shell: bash
       run: |
         python -m pip install --upgrade pip
         make dev-install
+    - name: Install Pulser (without torch)
+      if: ${{ inputs.with-torch != 'with-torch' }} 
+      shell: bash
+      run: |
+        python -m pip install --upgrade pip
+        make dev-install-no-torch
     - name: Install extra packages from the dev requirements
       if: "${{ inputs.extra-packages != '' }}"
       shell: bash

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -18,6 +18,7 @@ jobs:
         # Python 3.8 and 3.9 does not run on macos-latest (14)
         # Uses macos-13 for 3.8 and 3.9 and macos-latest for >=3.10 
         os: [ubuntu-latest, macos-13, macos-latest, windows-latest]
+        with-torch: ["with-torch", "no-torch"]
         python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
         exclude:
           - os: macos-latest
@@ -38,5 +39,6 @@ jobs:
         with:
           python-version: ${{ matrix.python-version }}
           extra-packages: pytest
+          with-torch: ${{ matrix.with-torch }}
       - name: Run the unit tests & generate coverage report
-        run: pytest --cov --cov-fail-under=100
+        run: pytest --cov
diff --git a/Makefile b/Makefile
@@ -1,8 +1,15 @@
 .PHONY: dev-install
 dev-install: dev-install-core dev-install-simulation dev-install-pasqal
 
+.PHONY: dev-install-no-torch
+dev-install-no-torch: dev-install-core-no-torch dev-install-simulation dev-install-pasqal
+
 .PHONY: dev-install-core
 dev-install-core:
+	pip install -e ./pulser-core[torch]
+
+.PHONY: dev-install-core-no-torch
+dev-install-core-no-torch:
 	pip install -e ./pulser-core
 
 .PHONY: dev-install-simulation

diff --git a/README.md b/README.md
@@ -39,6 +39,24 @@ If you wish to install only the core ``pulser`` features, you can instead run:
 pip install pulser-core
 ```
 
+### Including PyTorch
+
+To include PyTorch in your installation, append the ``[torch]`` suffix to the commands outlined above, i.e.
+
+```bash
+pip install pulser[torch]
+```
+
+for the standard ``pulser`` distribution with PyTorch, **or**
+
+```bash
+pip install pulser-core[torch]
+```
+
+for just the core features plus PyTorch support.
+
+### Development install
+
 If you wish to **install the development version of Pulser from source** instead, do the following from within this repository after cloning it:
 
 ```bash

diff --git a/pulser-core/pulser/channels/base_channel.py b/pulser-core/pulser/channels/base_channel.py
@@ -23,8 +23,8 @@
 
 import numpy as np
 from numpy.typing import ArrayLike
-from scipy.fft import fft, fftfreq, ifft
 
+import pulser.math as pm
 from pulser.channels.eom import MODBW_TO_TR, BaseEOM
 from pulser.json.utils import get_dataclass_defaults, obj_to_dict
 from pulser.pulse import Pulse
@@ -420,22 +420,24 @@ def validate_pulse(self, pulse: Pulse) -> None:
                 f"'pulse' must be of type Pulse, not of type {type(pulse)}."
             )
 
-        if self.max_amp is not None and np.any(
-            pulse.amplitude.samples > self.max_amp
-        ):
+        amp_samples_np = pulse.amplitude.samples.as_array(detach=True)
+        if self.max_amp is not None and np.any(amp_samples_np > self.max_amp):
             raise ValueError(
                 "The pulse's amplitude goes over the maximum "
                 "value allowed for the chosen channel."
             )
         if self.max_abs_detuning is not None and np.any(
-            np.round(np.abs(pulse.detuning.samples), decimals=6)
+            np.round(
+                np.abs(pulse.detuning.samples.as_array(detach=True)),
+                decimals=6,
+            )
             > self.max_abs_detuning
         ):
             raise ValueError(
                 "The pulse's detuning values go out of the range "
                 "allowed for the chosen channel."
             )
-        avg_amp = np.average(pulse.amplitude.samples)
+        avg_amp = np.average(amp_samples_np)
         if 0 < avg_amp < self.min_avg_amp:
             raise ValueError(
                 "The pulse's average amplitude is below the chosen "
@@ -453,10 +455,10 @@ def _modulation_padding(self) -> int:
 
     def modulate(
         self,
-        input_samples: np.ndarray,
+        input_samples: ArrayLike,
         keep_ends: bool = False,
         eom: bool = False,
-    ) -> np.ndarray:
+    ) -> pm.AbstractArray:
         """Modulates the input according to the channel's modulation bandwidth.
 
         Args:
@@ -482,17 +484,17 @@ def modulate(
                 " 'Channel.modulate()' returns the 'input_samples' unchanged.",
                 stacklevel=2,
             )
-            return input_samples
+            return pm.AbstractArray(input_samples)
         else:
             mod_bandwidth = self.mod_bandwidth
             mod_padding = self._modulation_padding
 
         if keep_ends:
-            samples = np.pad(
+            samples = pm.pad(
                 input_samples, mod_padding + self.rise_time, mode="edge"
             )
         else:
-            samples = np.pad(input_samples, mod_padding)
+            samples = pm.pad(input_samples, mod_padding)
         mod_samples = self.apply_modulation(samples, mod_bandwidth)
         if keep_ends:
             # Cut off the extra ends
@@ -501,8 +503,8 @@ def modulate(
 
     @staticmethod
     def apply_modulation(
-        input_samples: np.ndarray, mod_bandwidth: float
-    ) -> np.ndarray:
+        input_samples: ArrayLike, mod_bandwidth: float
+    ) -> pm.AbstractArray:
         """Applies the modulation transfer fuction to the input samples.
 
         Note:
@@ -516,10 +518,11 @@ def apply_modulation(
         """
         # The cutoff frequency (fc) and the modulation transfer function
         # are defined in https://tinyurl.com/bdeumc8k
+        input_samples = pm.AbstractArray(input_samples)
         fc = mod_bandwidth * 1e-3 / np.sqrt(np.log(2))
-        freqs = fftfreq(input_samples.size)
-        modulation = np.exp(-(freqs**2) / fc**2)
-        return cast(np.ndarray, ifft(fft(input_samples) * modulation).real)
+        freqs = pm.fftfreq(input_samples.size)
+        modulation = pm.exp(-(freqs**2) / fc**2)
+        return pm.ifft(pm.fft(input_samples) * modulation).real
 
     def calc_modulation_buffer(
         self,
@@ -553,8 +556,11 @@ def calc_modulation_buffer(
                     f"The channel {self} doesn't have a modulation bandwidth."
                 )
             tr = self.rise_time
-        samples = np.pad(input_samples, tr)
-        diffs = np.abs(samples - mod_samples) <= max_allowed_diff
+        samples = pm.pad(input_samples, tr)
+        diffs = (
+            abs(samples - mod_samples).as_array(detach=True)
+            <= max_allowed_diff
+        )
         try:
             # Finds the last index in the start buffer that's below the max
             # allowed diff. Considers that the waveform could start at the next

diff --git a/pulser-core/pulser/channels/dmm.py b/pulser-core/pulser/channels/dmm.py
@@ -19,6 +19,7 @@
 
 import numpy as np
 
+import pulser.math as pm
 from pulser.channels.base_channel import Channel
 from pulser.json.utils import get_dataclass_defaults
 from pulser.pulse import Pulse
@@ -112,7 +113,9 @@ def validate_pulse(
                 (defaults to a detuning map with weight 1.0).
         """
         super().validate_pulse(pulse)
-        round_detuning = np.round(pulse.detuning.samples, decimals=6)
+        round_detuning = pm.round(pulse.detuning.samples, 6).as_array(
+            detach=True
+        )
         # Check that detuning is negative
         if np.any(round_detuning > 0):
             raise ValueError("The detuning in a DMM must not be positive.")

diff --git a/pulser-core/pulser/channels/eom.py b/pulser-core/pulser/channels/eom.py
@@ -21,6 +21,7 @@
 
 import numpy as np
 
+import pulser.math as pm
 from pulser.json.utils import get_dataclass_defaults, obj_to_dict
 
 # Conversion factor from modulation bandwith to rise time
@@ -210,30 +211,30 @@ def _switching_beams_combos(self) -> list[tuple[RydbergBeam, ...]]:
     @overload
     def calculate_detuning_off(
         self,
-        amp_on: float,
-        detuning_on: float,
+        amp_on: float | pm.TensorLike,
+        detuning_on: float | pm.TensorLike,
         optimal_detuning_off: float,
         return_switching_beams: Literal[False],
-    ) -> float:
+    ) -> pm.AbstractArray:
         pass
 
     @overload
     def calculate_detuning_off(
         self,
-        amp_on: float,
-        detuning_on: float,
+        amp_on: float | pm.TensorLike,
+        detuning_on: float | pm.TensorLike,
         optimal_detuning_off: float,
         return_switching_beams: Literal[True],
-    ) -> tuple[float, tuple[RydbergBeam, ...]]:
+    ) -> tuple[pm.AbstractArray, tuple[RydbergBeam, ...]]:
         pass
 
     def calculate_detuning_off(
         self,
-        amp_on: float,
-        detuning_on: float,
+        amp_on: float | pm.TensorLike,
+        detuning_on: float | pm.TensorLike,
         optimal_detuning_off: float,
         return_switching_beams: bool = False,
-    ) -> float | tuple[float, tuple[RydbergBeam, ...]]:
+    ) -> pm.AbstractArray | tuple[pm.AbstractArray, tuple[RydbergBeam, ...]]:
         """Calculates the detuning when the amplitude is off in EOM mode.
 
         Args:
@@ -246,17 +247,19 @@ def calculate_detuning_off(
                 on and off.
         """
         off_options = self.detuning_off_options(amp_on, detuning_on)
-        closest_option = np.abs(off_options - optimal_detuning_off).argmin()
-        best_det_off = cast(float, off_options[closest_option])
+        closest_option = np.abs(
+            off_options.as_array(detach=True) - optimal_detuning_off
+        ).argmin()
+        best_det_off = off_options[closest_option]
         if not return_switching_beams:
             return best_det_off
         return best_det_off, self._switching_beams_combos[closest_option]
 
     def detuning_off_options(
         self,
-        rabi_frequency: float,
-        detuning_on: float,
-    ) -> np.ndarray:
+        rabi_frequency: float | pm.TensorLike,
+        detuning_on: float | pm.TensorLike,
+    ) -> pm.AbstractArray:
         """Calculates the possible detuning values when the amplitude is off.
 
         Args:
@@ -267,11 +270,14 @@ def detuning_off_options(
         Returns:
             The possible detuning values when in between pulses.
         """
+        rabi_frequency = pm.AbstractArray(rabi_frequency)
         # detuning = offset + lightshift
 
         # offset takes into account the lightshift when both beams are on
         # which is not zero when the Rabi freq of both beams is not equal
-        offset = detuning_on - self._lightshift(rabi_frequency, *RydbergBeam)
+        offset = pm.AbstractArray(detuning_on) - self._lightshift(
+            rabi_frequency, *RydbergBeam
+        )
         all_beams: set[RydbergBeam] = set(RydbergBeam)
         lightshifts = []
         for beams_off in self._switching_beams_combos:
@@ -280,25 +286,26 @@ def detuning_off_options(
             lightshifts.append(self._lightshift(rabi_frequency, *beams_on))
 
         # We sum the offset to all lightshifts to get the effective detuning
-        return np.array(lightshifts) + offset
+        return pm.flatten(pm.vstack(lightshifts)) + offset
 
     def _lightshift(
-        self, rabi_frequency: float, *beams_on: RydbergBeam
-    ) -> float:
+        self, rabi_frequency: pm.AbstractArray, *beams_on: RydbergBeam
+    ) -> pm.AbstractArray:
         # lightshift = (rabi_blue**2 - rabi_red**2) / 4 * int_detuning
         rabi_freqs = self._rabi_freq_per_beam(rabi_frequency)
         bias = {
             RydbergBeam.RED: -self.red_shift_coeff,
             RydbergBeam.BLUE: self.blue_shift_coeff,
         }
         # beam off -> beam_rabi_freq = 0
-        return sum(bias[beam] * rabi_freqs[beam] ** 2 for beam in beams_on) / (
-            4 * self.intermediate_detuning
+        return pm.AbstractArray(
+            sum(bias[beam] * rabi_freqs[beam] ** 2 for beam in beams_on)
+            / (4 * self.intermediate_detuning)
         )
 
     def _rabi_freq_per_beam(
-        self, rabi_frequency: float
-    ) -> dict[RydbergBeam, float]:
+        self, rabi_frequency: pm.AbstractArray
+    ) -> dict[RydbergBeam, pm.AbstractArray]:
         shift_factor = np.sqrt(
             self.red_shift_coeff / self.blue_shift_coeff
             if self.limiting_beam == RydbergBeam.RED
@@ -315,14 +322,14 @@ def _rabi_freq_per_beam(
         if rabi_frequency <= limit_rabi_freq:
             base_amp_squared = 2 * rabi_frequency * self.intermediate_detuning
             return {
-                self.limiting_beam: np.sqrt(base_amp_squared / shift_factor),
-                ~self.limiting_beam: np.sqrt(base_amp_squared * shift_factor),
+                self.limiting_beam: pm.sqrt(base_amp_squared / shift_factor),
+                ~self.limiting_beam: pm.sqrt(base_amp_squared * shift_factor),
             }
 
         # The limiting beam is at its maximum amplitude while the other
         # has the necessary amplitude to reach the desired effective rabi freq
         return {
-            self.limiting_beam: self.max_limiting_amp,
+            self.limiting_beam: pm.AbstractArray(self.max_limiting_amp),
             ~self.limiting_beam: 2
             * self.intermediate_detuning
             * rabi_frequency