chemistry: Add python-deepmd.

* guix-science/packages/chemistry.scm (python-deepmd): New variable.
* patches/python-deepmd-remove-unsupported-key.patch: New file.

2 files changed, 85 insertions, 1 deletions

diff --git a/guix-science/packages/chemistry.scm b/guix-science/packages/chemistry.scm
index ec5362e..f579724 100644
--- a/guix-science/packages/chemistry.scm
+++ b/guix-science/packages/chemistry.scm
@@ -19,6 +19,7 @@
   #:use-module (gnu packages compression)
   #:use-module (gnu packages databases)
   #:use-module (gnu packages gcc)
+  #:use-module (gnu packages machine-learning)
   #:use-module (gnu packages maths)
   #:use-module (gnu packages mpi)
   #:use-module (gnu packages perl)
@@ -31,7 +32,9 @@
   #:use-module (gnu packages version-control)
   #:use-module (gnu packages wget)
   #:use-module (guix-science packages fortran)
-  #:use-module (guix-science packages maths))
+  #:use-module (guix-science packages machine-learning)
+  #:use-module (guix-science packages maths)
+  #:use-module (guix-science packages python-xyz))
 
 (define-public cp2k
   (package
@@ -307,6 +310,73 @@ with a large toolbox of collective variables that describe complex
 processes in physics, chemistry, material science, and biology.")
     (license license:lgpl3+)))
 
+(define-public python-deepmd
+  (package
+    (name "python-deepmd")
+    (version "3.1.2")
+    (source
+     (origin
+       (method git-fetch)
+       (uri (git-reference
+             (url "https://github.com/deepmodeling/deepmd-kit")
+             (commit (string-append "v" version))))
+       (file-name (git-file-name name version))
+       (sha256 (base32 "0bqayw4rps6h69dj6k2s5991z2zjhlc06ps8rlapj51sa668wmkd"))
+       (patches (search-patches
+                 "patches/python-deepmd-remove-unsupported-key.patch"))))
+    (build-system pyproject-build-system)
+    (arguments
+     (list
+      #:phases
+      #~(modify-phases %standard-phases
+          (add-before 'build 'set-environment
+            (lambda _
+              (setenv "SETUPTOOLS_SCM_PRETEND_VERSION"
+                      #$version)
+              (setenv "DP_ENABLE_TENSORFLOW" "0"))))
+      ;; Tests fail with error
+      ;; "ModuleNotFoundError: No module named 'deepmd._version'"
+      #:tests? #f
+      #:test-backend
+      #~'unittest))
+    (propagated-inputs
+     (list python-array-api-compat
+           python-h5py
+           python-mendeleev
+           python-numpy
+           python-scipy
+           python-pygments
+           python-pyyaml
+           python-dargs
+           python-typing-extensions
+           python-importlib-metadata
+           python-h5py
+           python-wcmatch
+           python-packaging
+           python-ml-dtypes
+           python-mendeleev
+           python-array-api-compat))
+    (native-inputs
+     (list cmake-minimal
+           python-dependency-groups
+           python-hatch-fancy-pypi-readme
+           python-packaging
+           python-scikit-build-core
+           python-tomli
+           python-setuptools-scm))
+    (home-page "https://deepmodeling.com/")
+    (synopsis
+     "Deep learning package for molecular dynamics")
+    (description "DeePMD-kit is a package written in Python/C++, designed to minimize
+the effort required to build deep learning-based model of interatomic
+potential energy and force field and to perform molecular
+dynamics (MD).  This brings new hopes to addressing the
+accuracy-versus-efficiency dilemma in molecular
+simulations.  Applications of DeePMD-kit span from finite molecules to
+extended systems and from metallic systems to chemically bonded
+systems.")
+    (license license:lgpl3+)))
+
 (define-public python-mendeleev
   (package
     (name "python-mendeleev")
diff --git a/patches/python-deepmd-remove-unsupported-key.patch b/patches/python-deepmd-remove-unsupported-key.patch
new file mode 100644
index 0000000..dc76f0c
--- /dev/null
+++ b/patches/python-deepmd-remove-unsupported-key.patch
@@ -0,0 +1,14 @@
+This fixes a build error where scikit-built fails to recognize "scripts" key.
+--- a/pyproject.toml    1970-01-01 01:00:01.000000000 +0100
++++ b/pyproject.toml    2026-01-23 14:50:36.387749244 +0100
+@@ -215,10 +215,6 @@
+ provider = "backend.dynamic_metadata"
+ provider-path = "backend"
+ 
+-[tool.scikit-build.metadata.scripts]
+-provider = "backend.dynamic_metadata"
+-provider-path = "backend"
+-
+ [tool.scikit-build.metadata.readme]
+ provider = "scikit_build_core.metadata.fancy_pypi_readme"
+