fix wrong MPtrj training_set URL in chgnet, mace, alignn_ff metadata.yml

hide ToC on /models page
delete pre_cmd `module load pytorch/2.0.1`, wasn't used, was using torch from venv

Author: janosh

matbench_discovery/slurm.py

@@ -55,10 +55,9 @@ def slurm_submit(
         array (str, optional): Slurm array specifier. Defaults to None. Example:
             '9' (for SLURM_ARRAY_TASK_ID from 0-9 inclusive), '1-10' or '1-10%2', etc.
         pre_cmd (str, optional): Things like `module load` commands and environment
-            variables to set when running the python script go here. Example:
-            pre_cmd='ENV_VAR=42' or 'module load rhel8/default-amp;'. Defaults to "".
-            If running on CPU, pre_cmd="unset OMP_NUM_THREADS" allows PyTorch to use
-            all cores https://docs.hpc.cam.ac.uk/hpc/software-packages/pytorch.html
+            variables to set before running the python script go here. Example:
+            pre_cmd='ENV_VAR=42' or 'module load pytorch;'. Defaults to "". If running
+            on CPU, pre_cmd="unset OMP_NUM_THREADS" allows PyTorch to use all cores.
 
     Raises:
         SystemExit: Exit code will be subprocess.run(['sbatch', ...]).returncode.

models/alignn/test_alignn.py

@@ -67,6 +67,8 @@
     time="12:0:0",
     out_dir=out_dir,
     slurm_flags="--nodes 1 --gpus-per-node 1",
+    # pre_cmd is platform specific, remove when running on other systems
+    # just left here for reference
     pre_cmd=". /etc/profile.d/modules.sh; module load rhel8/default-amp;"
     "module load cuda/11.8",
 )

models/alignn/train_alignn.py

@@ -53,7 +53,6 @@
     time="4:0:0",
     out_dir=out_dir,
     slurm_flags="--qos regular --constraint gpu --gpus 1",
-    pre_cmd="module load pytorch/2.0.1;",
 )
 
 

models/alignn_ff/metadata_aborted.yml

@@ -44,6 +44,6 @@ trained_for_benchmark: true
 
 training_set:
   title: MPTrj
-  url: https://figshare.com/articles/dataset/19470599
+  url: https://figshare.com/articles/dataset/23713842
   size: 1_580_395
 # hyperparams: see align-config.json

models/chgnet/metadata.yml

@@ -35,7 +35,7 @@ trained_for_benchmark: false
 
 training_set:
   title: MPTrj
-  url: https://figshare.com/articles/dataset/19470599
+  url: https://figshare.com/articles/dataset/23713842
   size: 1_580_395
 
 hyperparams:

models/mace/metadata.yml

@@ -32,7 +32,7 @@ trained_for_benchmark: true
 
 training_set:
   title: MPTrj
-  url: https://figshare.com/articles/dataset/19470599
+  url: https://figshare.com/articles/dataset/23713842
   size: 1_580_395
 
 hyperparams:

models/mace/test_mace.py

@@ -46,7 +46,6 @@
     time="12:0:0",
     array=f"1-{slurm_array_task_count}",
     slurm_flags="--qos regular --constraint gpu --gpus 1",
-    pre_cmd="module load pytorch/2.0.1; . ~/.venv/py311/bin/activate;",
 )
 
 

site/src/lib/Footer.svelte

@@ -47,10 +47,10 @@
 <dialog bind:this={dialog} open={show_tips}>
   <h3>{tips_title}</h3>
   <p title="For keyboard-only site navigation">
-    Use <kbd>cmd+k</kbd> to bring up a nav palette.
+    <kbd>cmd+k</kbd> to bring up a nav palette.
   </p>
   <p title="For keyboard-only site navigation">
-    Use <kbd>cmd+j</kbd> to bring up these site options.
+    <kbd>cmd+j</kbd> to bring up these site options.
   </p>
 </dialog>
 

site/src/lib/ModelCard.svelte

@@ -74,7 +74,7 @@
 {#if show_details}
   <div transition:fade|fly={{ duration: 200 }}>
     <section transition:slide={{ duration: 200 }}>
-      <h3 class="toc-exclude">Authors</h3>
+      <h3>Authors</h3>
       <ul>
         {#each data.authors as { name, email, orcid, affiliation, url }}
           <li>
@@ -93,7 +93,7 @@
       </ul>
     </section>
     <section transition:slide={{ duration: 200 }}>
-      <h3 class="toc-exclude">Package versions</h3>
+      <h3>Package versions</h3>
       <ul>
         {#each Object.entries(data.requirements ?? {}) as [name, version]}
           <li>
@@ -110,7 +110,7 @@
   </div>
 {/if}
 <section class="metrics" style={metrics_style}>
-  <h3 class="toc-exclude">Metrics</h3>
+  <h3>Metrics</h3>
   <ul>
     {#each stats as { key, label, unit }}
       <li class:active={sort_by == key}>
@@ -122,7 +122,7 @@
 </section>
 {#if hyperparams && show_details}
   <section>
-    <h3 class="toc-exclude">Hyperparameters</h3>
+    <h3>Hyperparameters</h3>
     <ul>
       {#each Object.entries(hyperparams) as [key, value]}
         <li>
@@ -143,7 +143,7 @@
 {/if}
 {#if notes && show_details}
   <section>
-    <h3 class="toc-exclude">Notes</h3>
+    <h3>Notes</h3>
     <ul>
       {#each [`description`, `training`].filter((key) => key in (notes ?? {})) as key}
         <li>{@html notes[key]}</li>

site/src/lib/Nav.svelte

@@ -1,7 +1,7 @@
 <script lang="ts">
   import { page } from '$app/stores'
 
-  export let routes: string[]
+  export let routes: (string | [string, string])[]
   export let style: string | null = null
 
   $: is_current = (path: string) => {
@@ -24,7 +24,7 @@
     display: flex;
     gap: 1em 1ex;
     place-content: center;
-    margin: 1em auto 3em;
+    margin: 2em auto 3em;
     max-width: 45em;
     flex-wrap: wrap;
     font-size: 1.1em;

site/src/routes/+layout.svelte

@@ -14,7 +14,7 @@
 
   $: url = $page.url.pathname
   $: headingSelector = `main :is(${
-    url === `/api` ? `h1, ` : ``
+    { '/api': `h1, ` }[url] ?? ``
   }h2, h3, h4):not(.toc-exclude)`
 
   $: description = {
@@ -68,7 +68,9 @@
   <meta name="description" content={description} />
 </svelte:head>
 
-<Toc {headingSelector} breakpoint={1250} minItems={3} />
+{#if url !== `/models`}
+  <Toc {headingSelector} breakpoint={1250} minItems={3} />
+{/if}
 
 <GitHubCorner href={repository} />
 

site/src/routes/models/+page.svelte

@@ -59,7 +59,12 @@
 </script>
 
 <div style="margin: 3vw;">
-  <h1>Models</h1>
+  <h1>Interactive Leaderboard</h1>
+
+  <p style="text-align: center;">
+    Sort models by stability classification metrics, by their tun time or regressions
+    metrics for predicted convex hull distance.
+  </p>
 
   <span>
     Sort
@@ -70,7 +75,9 @@
   <ul>
     {#each [{ key: `model_name`, label: `Model Name` }, ...stats] as { key, label, tooltip }}
       <li class:active={key == sort_by}>
-        <button id={key} on:click={() => (sort_by = key)}>{@html label ?? key}</button>
+        <button id={key} on:click={() => (sort_by = key)} style="font-size: large;">
+          {@html label ?? key}
+        </button>
         {#if tooltip}
           <Tooltip
             text={tooltip}
@@ -142,7 +149,7 @@
     display: flex;
     flex-wrap: wrap;
     gap: 9pt;
-    margin: 1em auto 2em;
+    margin: 2.5ex auto 3ex;
     place-content: center;
   }
   ul > li button {