From 8f2b04537f0a77eb6da6fbdb98705f4d208fa2d5 Mon Sep 17 00:00:00 2001
From: Roy Kid <lijichen365@gmail.com>
Date: Mon, 22 Dec 2025 14:04:40 +0100
Subject: [PATCH 1/5] allow 3.8

---
 setup.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/setup.py b/setup.py
index e5e7628d..d4155633 100644
--- a/setup.py
+++ b/setup.py
@@ -21,7 +21,7 @@ def parse_reqs(filename):
                         'click~=7.0',
                         'pyyaml~=6.0.1',
                         'numpy<2'],
-      python_requires='>=3.9,<3.11',
+      python_requires='>=3.8,<3.11',
       extras_require={'cpu': ['tensorflow-cpu>=2.6,<2.10', 'protobuf<3.20'],
                       'gpu': ['tensorflow>=2.6,<2.10', 'protobuf<3.20'],
                       'dev': parse_reqs('requirements-dev.txt'),

From 8532f7cb047ebbfc718f42e83f9bf1761432d36f Mon Sep 17 00:00:00 2001
From: Roy Kid <lijichen365@gmail.com>
Date: Mon, 22 Dec 2025 14:34:21 +0100
Subject: [PATCH 2/5] update

---
 .github/workflows/build_and_test.yml | 6 +++---
 requirements-extra.txt               | 4 ++--
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/build_and_test.yml b/.github/workflows/build_and_test.yml
index abc13ca8..99f2e582 100644
--- a/.github/workflows/build_and_test.yml
+++ b/.github/workflows/build_and_test.yml
@@ -11,7 +11,7 @@ jobs:
     name: "PYtest (Py${{ matrix.py-version }}-TF${{ matrix.tf-version }}${{ matrix.experimental && '-exp' || '' }})"
     strategy:
       matrix:
-        py-version: ["3.9", "3.10"]
+        py-version: ["3.8", "3.9", "3.10"]
         tf-version: ["2.8", "2.9"]
         experimental: [false]
     runs-on: ubuntu-latest
@@ -56,7 +56,7 @@ jobs:
         with:
           push: true
           tags: ${{ secrets.DOCKERHUB_REPO }}:${{ env.TAG }}-cpu
-  build-cpu-to-now-org:
+  build-cpu-to-new-org:
     name: Build docker (cpu) - new
     needs: pytest
     runs-on: ubuntu-latest
@@ -95,7 +95,7 @@ jobs:
           push: true
           file: Dockerfile.gpu
           tags: ${{ secrets.DOCKERHUB_REPO }}:${{ env.TAG }}-gpu
-  build-gpu-to-now-org:
+  build-gpu-to-new-org:
     name: Build docker (gpu) - new
     needs: pytest
     runs-on: ubuntu-latest
diff --git a/requirements-extra.txt b/requirements-extra.txt
index 79f4edba..f199576d 100644
--- a/requirements-extra.txt
+++ b/requirements-extra.txt
@@ -1,4 +1,4 @@
 h5py
-pymatgen
-phonopy
+pymatgen==2023.5.10
+phonopy==2.30.0
 nglview==3.1.2
\ No newline at end of file

From 081e0fbc06f3570504f2932e8a0ed9b4244dd01b Mon Sep 17 00:00:00 2001
From: Roy Kid <lijichen365@gmail.com>
Date: Mon, 22 Dec 2025 14:41:41 +0100
Subject: [PATCH 3/5] update

---
 .github/workflows/build_and_test.yml | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/.github/workflows/build_and_test.yml b/.github/workflows/build_and_test.yml
index 99f2e582..26a14eef 100644
--- a/.github/workflows/build_and_test.yml
+++ b/.github/workflows/build_and_test.yml
@@ -5,6 +5,9 @@ on:
       - master
     tags:
       - v*
+  pull_request: 
+    branches: 
+      - master
 jobs:
   pytest:
     continue-on-error: ${{ matrix.experimental }}

From 64c72f16f5d6046e1163dbcc54c8d80eef9e1a6d Mon Sep 17 00:00:00 2001
From: Roy Kid <lijichen365@gmail.com>
Date: Mon, 22 Dec 2025 15:05:00 +0100
Subject: [PATCH 4/5] push

---
 environment-extra.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/environment-extra.yml b/environment-extra.yml
index 41477f25..d7183dd5 100644
--- a/environment-extra.yml
+++ b/environment-extra.yml
@@ -4,6 +4,6 @@ channels:
   - defaults
 dependencies:
   - h5py
-  - pymatgen
-  - phonopy
+  - pymatgen==2023.5.10
+  - phonopy==2.30.0
   - nglview=3.1.2

From f908d62fc48f1e3a8089c7afd6a804646ca7047b Mon Sep 17 00:00:00 2001
From: Roy Kid <lijichen365@gmail.com>
Date: Mon, 22 Dec 2025 16:32:42 +0100
Subject: [PATCH 5/5] remove phonopy from requirements-extra

---
 .github/workflows/build_and_test.yml | 2 +-
 environment-extra.yml                | 1 -
 requirements-extra.txt               | 3 +--
 3 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/build_and_test.yml b/.github/workflows/build_and_test.yml
index 26a14eef..7f74c235 100644
--- a/.github/workflows/build_and_test.yml
+++ b/.github/workflows/build_and_test.yml
@@ -14,7 +14,7 @@ jobs:
     name: "PYtest (Py${{ matrix.py-version }}-TF${{ matrix.tf-version }}${{ matrix.experimental && '-exp' || '' }})"
     strategy:
       matrix:
-        py-version: ["3.8", "3.9", "3.10"]
+        py-version: ["3.9", "3.10"]
         tf-version: ["2.8", "2.9"]
         experimental: [false]
     runs-on: ubuntu-latest
diff --git a/environment-extra.yml b/environment-extra.yml
index d7183dd5..52a1fa98 100644
--- a/environment-extra.yml
+++ b/environment-extra.yml
@@ -5,5 +5,4 @@ channels:
 dependencies:
   - h5py
   - pymatgen==2023.5.10
-  - phonopy==2.30.0
   - nglview=3.1.2
diff --git a/requirements-extra.txt b/requirements-extra.txt
index f199576d..cad69a1d 100644
--- a/requirements-extra.txt
+++ b/requirements-extra.txt
@@ -1,4 +1,3 @@
 h5py
 pymatgen==2023.5.10
-phonopy==2.30.0
-nglview==3.1.2
\ No newline at end of file
+nglview==3.1.2  
\ No newline at end of file